REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1bjo_1_A DATA FIRST_RESID 3 DATA SEQUENCE QIFNFSSGPA MLPAEVLKQA QQELRDWNGL GTSVMEVSHR GKEFIQVAEE DATA SEQUENCE AEKDFRDLLN VPSNYKVLFC HGGGRGQFAA VPLNILGDKT TADYVDAGYW DATA SEQUENCE AASAIKEAKK YCTPNVFDAK VTVDGLRAVK PMREWQLSDN AAYMHYCPNE DATA SEQUENCE TIDGIAIDET PDFGADVVVA ADFSSTILSR PIDVSRYGVI YAGAQKNIGP DATA SEQUENCE AGLTIVIVRE DLLGKANIAC PSILDYSILN DNGSMFNTPP TFAWYLSGLV DATA SEQUENCE FKWLKANGGV AEMDKINQQK AELLYGVIDN SDFYRNDVAK RNRSRMNVPF DATA SEQUENCE QLADSALDKL FLEESFAAGL HALKGHRVVG GMRASIYNAM PLEGVKALTD DATA SEQUENCE FMVEFERRHG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.700 176.000 -0.500 0.000 1.003 3 Q CA 0.000 55.581 55.803 -0.370 0.000 1.022 3 Q CB 0.000 28.438 28.738 -0.499 0.000 1.108 4 I N 1.252 121.450 120.570 -0.620 0.000 2.474 4 I HA 0.486 4.656 4.170 -0.000 0.000 0.294 4 I C -1.014 174.653 176.117 -0.750 0.000 1.005 4 I CA -0.352 60.580 61.300 -0.613 0.000 1.113 4 I CB 0.983 38.651 38.000 -0.554 0.000 1.289 4 I HN 0.498 nan 8.210 nan 0.000 0.436 5 F N 3.954 123.747 119.950 -0.261 0.000 2.445 5 F HA 0.326 4.853 4.527 -0.000 0.000 0.348 5 F C 0.530 176.114 175.800 -0.360 0.000 1.125 5 F CA -0.971 56.846 58.000 -0.305 0.000 0.983 5 F CB 0.985 39.872 39.000 -0.189 0.000 1.198 5 F HN 0.350 nan 8.300 nan 0.000 0.436 6 N N 3.215 121.784 118.700 -0.217 0.000 2.420 6 N HA 0.192 4.932 4.740 -0.000 0.000 0.249 6 N C -0.330 175.054 175.510 -0.210 0.000 1.033 6 N CA -0.139 52.847 53.050 -0.106 0.000 0.944 6 N CB 0.182 38.634 38.487 -0.059 0.000 1.113 6 N HN 0.360 nan 8.380 nan 0.000 0.502 7 F N 0.889 120.913 119.950 0.123 0.000 2.660 7 F HA 0.245 4.772 4.527 -0.000 0.000 0.297 7 F C 1.545 177.409 175.800 0.107 0.000 1.132 7 F CA -0.334 57.721 58.000 0.091 0.000 1.372 7 F CB -0.196 38.847 39.000 0.071 0.000 1.003 7 F HN 0.313 nan 8.300 nan 0.000 0.524 8 S N 0.243 116.082 115.700 0.231 0.000 2.573 8 S HA 0.023 4.493 4.470 -0.000 0.000 0.277 8 S C 1.438 176.194 174.600 0.261 0.000 1.346 8 S CA 0.238 58.566 58.200 0.214 0.000 1.034 8 S CB 0.612 63.914 63.200 0.170 0.000 0.879 8 S HN 0.397 nan 8.310 nan 0.000 0.528 9 S N 2.159 118.015 115.700 0.260 0.000 2.556 9 S HA 0.470 4.940 4.470 -0.000 0.000 0.216 9 S C 0.651 175.435 174.600 0.307 0.000 0.970 9 S CA 0.158 58.571 58.200 0.354 0.000 0.912 9 S CB 0.048 63.413 63.200 0.275 0.000 0.790 9 S HN 1.531 nan 8.310 nan 0.000 0.504 10 G N 1.772 110.684 108.800 0.187 0.000 2.414 10 G HA2 0.334 4.294 3.960 -0.000 0.000 0.213 10 G HA3 0.334 4.294 3.960 -0.000 0.000 0.213 10 G C -3.229 171.717 174.900 0.077 0.000 1.444 10 G CA -1.141 44.008 45.100 0.082 0.000 1.076 10 G HN 0.171 nan 8.290 nan 0.000 0.638 11 P HA 0.496 nan 4.420 nan 0.000 0.266 11 P C 0.437 177.760 177.300 0.039 0.000 1.193 11 P CA 0.548 63.658 63.100 0.018 0.000 0.770 11 P CB 1.011 32.723 31.700 0.021 0.000 0.836 12 A N 2.384 125.203 122.820 -0.001 0.000 2.347 12 A HA 0.683 5.003 4.320 -0.000 0.000 0.301 12 A C -0.216 177.373 177.584 0.008 0.000 1.163 12 A CA -0.926 51.138 52.037 0.045 0.000 0.860 12 A CB 0.771 19.787 19.000 0.028 0.000 1.367 12 A HN 0.623 nan 8.150 nan 0.000 0.461 13 M N 0.884 120.499 119.600 0.026 0.000 2.239 13 M HA 0.392 4.872 4.480 -0.000 0.000 0.348 13 M C -1.458 174.792 176.300 -0.083 0.000 1.239 13 M CA 0.342 55.620 55.300 -0.037 0.000 1.114 13 M CB -0.135 32.432 32.600 -0.055 0.000 1.641 13 M HN 0.542 nan 8.290 nan 0.000 0.453 14 L N 5.764 126.910 121.223 -0.129 0.000 2.334 14 L HA 0.581 4.921 4.340 -0.000 0.000 0.270 14 L C -2.123 174.573 176.870 -0.290 0.000 1.018 14 L CA -2.288 52.428 54.840 -0.207 0.000 0.811 14 L CB 1.506 43.450 42.059 -0.191 0.000 1.271 14 L HN 0.576 nan 8.230 nan 0.000 0.443 15 P HA -0.008 nan 4.420 nan 0.000 0.264 15 P C 0.074 177.120 177.300 -0.422 0.000 1.193 15 P CA 0.094 62.779 63.100 -0.691 0.000 0.763 15 P CB 0.870 31.697 31.700 -1.455 0.000 0.810 16 A N 3.825 126.477 122.820 -0.281 0.000 1.940 16 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 16 A C 1.902 179.401 177.584 -0.141 0.000 1.176 16 A CA 1.804 53.742 52.037 -0.163 0.000 0.631 16 A CB -0.921 18.023 19.000 -0.094 0.000 0.814 16 A HN 0.534 nan 8.150 nan 0.000 0.446 17 E N -0.484 119.623 120.200 -0.156 0.000 2.051 17 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 17 E C 1.999 178.539 176.600 -0.101 0.000 0.991 17 E CA 1.217 57.573 56.400 -0.073 0.000 0.799 17 E CB -0.439 29.277 29.700 0.028 0.000 0.748 17 E HN 0.318 nan 8.360 nan 0.000 0.449 18 V N 0.877 120.659 119.914 -0.219 0.000 2.332 18 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 18 V C 2.254 178.263 176.094 -0.141 0.000 1.055 18 V CA 1.546 63.726 62.300 -0.200 0.000 1.038 18 V CB -0.404 31.230 31.823 -0.315 0.000 0.651 18 V HN 0.298 nan 8.190 nan 0.000 0.450 19 L N -0.898 120.242 121.223 -0.138 0.000 2.156 19 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 19 L C 2.584 179.443 176.870 -0.018 0.000 1.095 19 L CA 1.492 56.290 54.840 -0.070 0.000 0.770 19 L CB -0.328 41.683 42.059 -0.080 0.000 0.914 19 L HN 0.328 nan 8.230 nan 0.000 0.439 20 K N -0.511 119.874 120.400 -0.026 0.000 2.026 20 K HA -0.257 4.063 4.320 -0.000 0.000 0.208 20 K C 2.077 178.699 176.600 0.037 0.000 1.048 20 K CA 1.506 57.796 56.287 0.004 0.000 0.929 20 K CB -0.110 32.391 32.500 0.001 0.000 0.713 20 K HN 0.259 nan 8.250 nan 0.000 0.439 21 Q N 0.353 120.176 119.800 0.039 0.000 2.020 21 Q HA -0.189 4.150 4.340 -0.000 0.000 0.202 21 Q C 2.083 178.167 176.000 0.140 0.000 0.982 21 Q CA 1.726 57.578 55.803 0.083 0.000 0.838 21 Q CB -0.181 28.601 28.738 0.073 0.000 0.899 21 Q HN 0.352 nan 8.270 nan 0.000 0.423 22 A N 0.779 123.679 122.820 0.133 0.000 1.948 22 A HA -0.317 4.003 4.320 -0.000 0.000 0.220 22 A C 1.985 179.706 177.584 0.228 0.000 1.177 22 A CA 1.974 54.161 52.037 0.251 0.000 0.636 22 A CB -0.857 18.265 19.000 0.204 0.000 0.815 22 A HN 0.651 nan 8.150 nan 0.000 0.449 23 Q N -0.845 119.039 119.800 0.141 0.000 2.046 23 Q HA -0.244 4.096 4.340 -0.000 0.000 0.200 23 Q C 2.292 178.349 176.000 0.094 0.000 0.975 23 Q CA 1.727 57.591 55.803 0.102 0.000 0.836 23 Q CB -0.204 28.570 28.738 0.061 0.000 0.896 23 Q HN 0.795 nan 8.270 nan 0.000 0.428 24 Q N 0.295 120.151 119.800 0.095 0.000 2.030 24 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 24 Q C 1.247 177.311 176.000 0.106 0.000 0.986 24 Q CA 1.819 57.674 55.803 0.087 0.000 0.843 24 Q CB -0.066 28.722 28.738 0.084 0.000 0.904 24 Q HN 0.580 nan 8.270 nan 0.000 0.420 25 E N 0.443 120.736 120.200 0.156 0.000 2.335 25 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 25 E C 1.360 178.068 176.600 0.181 0.000 1.077 25 E CA -0.151 56.362 56.400 0.189 0.000 1.010 25 E CB 0.084 29.953 29.700 0.282 0.000 1.141 25 E HN 0.173 nan 8.360 nan 0.000 0.452 26 L N 1.231 122.532 121.223 0.130 0.000 2.046 26 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 26 L C 2.138 179.033 176.870 0.042 0.000 1.077 26 L CA 1.799 56.689 54.840 0.083 0.000 0.747 26 L CB -0.011 42.077 42.059 0.047 0.000 0.896 26 L HN 0.079 nan 8.230 nan 0.000 0.432 27 R N -1.584 118.945 120.500 0.048 0.000 2.290 27 R HA 0.112 4.452 4.340 -0.000 0.000 0.197 27 R C -0.110 176.227 176.300 0.061 0.000 0.913 27 R CA 0.369 56.489 56.100 0.034 0.000 1.040 27 R CB 0.308 30.618 30.300 0.016 0.000 0.992 27 R HN 0.188 nan 8.270 nan 0.000 0.500 28 D N -0.120 120.336 120.400 0.094 0.000 2.517 28 D HA 0.021 4.661 4.640 -0.000 0.000 0.263 28 D C -1.619 174.772 176.300 0.152 0.000 1.233 28 D CA -0.593 53.464 54.000 0.096 0.000 0.849 28 D CB 0.093 40.924 40.800 0.052 0.000 1.261 28 D HN -0.010 nan 8.370 nan 0.000 0.516 29 W N 3.804 125.092 121.300 -0.020 0.000 2.322 29 W HA 0.364 5.024 4.660 -0.000 0.000 0.307 29 W C 0.570 177.083 176.519 -0.011 0.000 1.220 29 W CA -0.289 57.042 57.345 -0.022 0.000 1.210 29 W CB 0.149 29.559 29.460 -0.083 0.000 1.223 29 W HN 0.395 nan 8.180 nan 0.000 0.511 30 N N 3.871 122.256 118.700 -0.525 0.000 2.776 30 N HA -0.185 4.555 4.740 -0.000 0.000 0.250 30 N C 0.938 176.262 175.510 -0.310 0.000 1.112 30 N CA 1.993 54.675 53.050 -0.613 0.000 0.733 30 N CB -1.255 36.523 38.487 -1.181 0.000 1.097 30 N HN 1.225 nan 8.380 nan 0.000 0.558 31 G N -1.262 107.442 108.800 -0.160 0.000 2.186 31 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.266 31 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.266 31 G C 0.902 175.752 174.900 -0.083 0.000 0.982 31 G CA 0.659 45.702 45.100 -0.095 0.000 0.670 31 G HN 0.470 nan 8.290 nan 0.000 0.533 32 L N -0.265 120.900 121.223 -0.096 0.000 2.291 32 L HA 0.249 4.589 4.340 -0.000 0.000 0.214 32 L C 2.488 179.356 176.870 -0.003 0.000 1.120 32 L CA 1.209 56.019 54.840 -0.051 0.000 0.799 32 L CB -0.345 41.694 42.059 -0.033 0.000 0.925 32 L HN 1.039 nan 8.230 nan 0.000 0.446 33 G N 0.379 109.186 108.800 0.013 0.000 2.179 33 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 33 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 33 G C 0.385 175.307 174.900 0.037 0.000 0.977 33 G CA 0.496 45.609 45.100 0.021 0.000 0.641 33 G HN 0.444 nan 8.290 nan 0.000 0.533 34 T N -2.662 111.933 114.554 0.067 0.000 2.887 34 T HA 0.770 5.120 4.350 -0.000 0.000 0.292 34 T C 0.049 174.820 174.700 0.118 0.000 1.087 34 T CA 0.375 62.517 62.100 0.071 0.000 1.009 34 T CB 1.977 70.885 68.868 0.066 0.000 1.203 34 T HN 1.119 nan 8.240 nan 0.000 0.518 35 S N -0.457 115.276 115.700 0.055 0.000 2.652 35 S HA 0.355 4.824 4.470 -0.000 0.000 0.270 35 S C 1.491 176.060 174.600 -0.050 0.000 1.243 35 S CA -0.465 57.738 58.200 0.005 0.000 0.999 35 S CB 0.475 63.626 63.200 -0.081 0.000 0.973 35 S HN 0.678 nan 8.310 nan 0.000 0.544 36 V N 4.105 123.834 119.914 -0.308 0.000 2.626 36 V HA -0.157 3.963 4.120 -0.000 0.000 0.252 36 V C 2.241 178.125 176.094 -0.350 0.000 1.067 36 V CA 1.665 63.565 62.300 -0.668 0.000 1.081 36 V CB -0.986 30.020 31.823 -1.362 0.000 0.686 36 V HN 0.836 nan 8.190 nan 0.000 0.468 37 M N -0.111 119.348 119.600 -0.236 0.000 2.374 37 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 37 M C 1.960 178.172 176.300 -0.146 0.000 1.067 37 M CA 1.553 56.742 55.300 -0.184 0.000 1.103 37 M CB -0.297 32.158 32.600 -0.241 0.000 1.402 37 M HN 0.426 nan 8.290 nan 0.000 0.444 38 E N -0.586 119.547 120.200 -0.112 0.000 2.447 38 E HA 0.087 4.437 4.350 -0.000 0.000 0.195 38 E C 0.219 176.794 176.600 -0.042 0.000 1.028 38 E CA -0.120 56.240 56.400 -0.066 0.000 0.876 38 E CB 0.589 30.265 29.700 -0.041 0.000 0.885 38 E HN 0.170 nan 8.360 nan 0.000 0.500 39 V N 1.380 121.269 119.914 -0.042 0.000 2.834 39 V HA 0.043 4.163 4.120 -0.000 0.000 0.301 39 V C 0.428 176.490 176.094 -0.053 0.000 1.066 39 V CA -0.258 62.043 62.300 0.002 0.000 1.052 39 V CB 1.678 33.568 31.823 0.111 0.000 1.021 39 V HN 0.063 nan 8.190 nan 0.000 0.480 40 S N 2.066 117.755 115.700 -0.018 0.000 2.580 40 S HA 0.126 4.596 4.470 -0.000 0.000 0.274 40 S C 1.266 175.834 174.600 -0.055 0.000 1.329 40 S CA -0.483 57.700 58.200 -0.030 0.000 1.036 40 S CB 0.336 63.503 63.200 -0.055 0.000 0.919 40 S HN 0.927 nan 8.310 nan 0.000 0.515 41 H N 4.379 123.338 119.070 -0.184 0.000 2.546 41 H HA 0.176 4.732 4.556 -0.000 0.000 0.277 41 H C 1.081 176.463 175.328 0.090 0.000 1.004 41 H CA 0.371 56.330 56.048 -0.148 0.000 1.231 41 H CB -0.050 29.600 29.762 -0.188 0.000 1.382 41 H HN 0.462 nan 8.280 nan 0.000 0.580 42 R N 1.156 121.451 120.500 -0.340 0.000 2.254 42 R HA 0.156 4.496 4.340 -0.000 0.000 0.195 42 R C 1.082 177.346 176.300 -0.061 0.000 0.957 42 R CA 0.504 56.473 56.100 -0.219 0.000 1.024 42 R CB -0.262 29.861 30.300 -0.294 0.000 0.952 42 R HN 0.328 nan 8.270 nan 0.000 0.484 43 G N 1.758 110.552 108.800 -0.011 0.000 2.491 43 G HA2 0.020 3.980 3.960 -0.000 0.000 0.242 43 G HA3 0.020 3.980 3.960 -0.000 0.000 0.242 43 G C 0.778 175.719 174.900 0.067 0.000 1.266 43 G CA -0.372 44.749 45.100 0.035 0.000 0.844 43 G HN 0.201 nan 8.290 nan 0.000 0.571 44 K N 0.999 121.421 120.400 0.036 0.000 2.152 44 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 44 K C 1.690 178.314 176.600 0.039 0.000 1.048 44 K CA 1.650 57.950 56.287 0.022 0.000 0.933 44 K CB 0.034 32.534 32.500 0.000 0.000 0.721 44 K HN 0.398 nan 8.250 nan 0.000 0.447 45 E N 0.784 121.035 120.200 0.084 0.000 2.038 45 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 45 E C 1.678 178.441 176.600 0.271 0.000 1.000 45 E CA 1.400 57.879 56.400 0.132 0.000 0.803 45 E CB -0.398 29.407 29.700 0.174 0.000 0.750 45 E HN 0.401 nan 8.360 nan 0.000 0.448 46 F N 0.569 120.611 119.950 0.154 0.000 2.163 46 F HA -0.030 4.496 4.527 -0.000 0.000 0.297 46 F C 1.904 177.638 175.800 -0.110 0.000 1.094 46 F CA 0.987 59.011 58.000 0.039 0.000 1.290 46 F CB -0.147 38.824 39.000 -0.048 0.000 1.017 46 F HN -0.047 nan 8.300 nan 0.000 0.483 47 I N 0.206 120.699 120.570 -0.129 0.000 2.315 47 I HA -0.353 3.817 4.170 -0.000 0.000 0.251 47 I C 2.497 178.436 176.117 -0.296 0.000 1.125 47 I CA 1.659 62.809 61.300 -0.249 0.000 1.392 47 I CB -0.619 37.338 38.000 -0.072 0.000 1.065 47 I HN 0.345 nan 8.210 nan 0.000 0.424 48 Q N 0.553 120.241 119.800 -0.187 0.000 2.172 48 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 48 Q C 2.365 178.250 176.000 -0.193 0.000 0.964 48 Q CA 1.201 56.922 55.803 -0.136 0.000 0.855 48 Q CB 0.254 28.958 28.738 -0.057 0.000 0.918 48 Q HN 0.368 nan 8.270 nan 0.000 0.444 49 V N 0.820 120.558 119.914 -0.293 0.000 2.307 49 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 49 V C 2.346 178.095 176.094 -0.576 0.000 1.045 49 V CA 1.799 63.901 62.300 -0.330 0.000 1.024 49 V CB -0.883 30.733 31.823 -0.345 0.000 0.651 49 V HN 0.484 nan 8.190 nan 0.000 0.449 50 A N -0.569 121.612 122.820 -1.064 0.000 1.902 50 A HA -0.250 4.069 4.320 -0.000 0.000 0.217 50 A C 2.165 179.493 177.584 -0.427 0.000 1.181 50 A CA 1.986 53.282 52.037 -1.234 0.000 0.623 50 A CB -0.429 17.553 19.000 -1.697 0.000 0.818 50 A HN 0.639 nan 8.150 nan 0.000 0.443 51 E N -0.938 119.100 120.200 -0.271 0.000 2.107 51 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 51 E C 2.043 178.646 176.600 0.005 0.000 0.982 51 E CA 0.980 57.340 56.400 -0.065 0.000 0.809 51 E CB -0.102 29.564 29.700 -0.055 0.000 0.756 51 E HN 0.776 nan 8.360 nan 0.000 0.459 52 E N 0.594 120.777 120.200 -0.028 0.000 2.110 52 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 52 E C 1.996 178.670 176.600 0.123 0.000 0.988 52 E CA 0.841 57.264 56.400 0.038 0.000 0.804 52 E CB 0.004 29.716 29.700 0.020 0.000 0.745 52 E HN 0.211 nan 8.360 nan 0.000 0.458 53 A N 1.185 124.087 122.820 0.137 0.000 1.883 53 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 53 A C 2.066 179.924 177.584 0.457 0.000 1.186 53 A CA 1.869 54.129 52.037 0.370 0.000 0.624 53 A CB -0.629 18.587 19.000 0.359 0.000 0.822 53 A HN 0.417 nan 8.150 nan 0.000 0.444 54 E N -0.442 119.990 120.200 0.387 0.000 2.072 54 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 54 E C 2.015 178.764 176.600 0.248 0.000 0.985 54 E CA 1.568 58.215 56.400 0.413 0.000 0.801 54 E CB -0.088 29.855 29.700 0.404 0.000 0.750 54 E HN 0.407 nan 8.360 nan 0.000 0.452 55 K N 1.243 121.743 120.400 0.167 0.000 2.026 55 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 55 K C 1.613 178.249 176.600 0.060 0.000 1.048 55 K CA 2.145 58.489 56.287 0.096 0.000 0.929 55 K CB -0.333 32.209 32.500 0.069 0.000 0.713 55 K HN 0.152 nan 8.250 nan 0.000 0.439 56 D N -0.339 120.112 120.400 0.085 0.000 2.097 56 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 56 D C 1.758 177.992 176.300 -0.109 0.000 0.989 56 D CA 1.087 55.110 54.000 0.039 0.000 0.827 56 D CB -0.384 40.514 40.800 0.164 0.000 0.966 56 D HN 0.223 nan 8.370 nan 0.000 0.456 57 F N 2.088 121.792 119.950 -0.411 0.000 2.126 57 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 57 F C 2.288 177.886 175.800 -0.336 0.000 1.096 57 F CA 1.506 59.112 58.000 -0.656 0.000 1.255 57 F CB 0.017 38.594 39.000 -0.704 0.000 0.997 57 F HN -0.161 nan 8.300 nan 0.000 0.479 58 R N -0.072 120.332 120.500 -0.160 0.000 2.092 58 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 58 R C 1.815 177.984 176.300 -0.219 0.000 1.119 58 R CA 1.419 57.404 56.100 -0.192 0.000 0.970 58 R CB -0.627 29.652 30.300 -0.033 0.000 0.864 58 R HN 0.284 nan 8.270 nan 0.000 0.440 59 D N 1.056 121.359 120.400 -0.160 0.000 2.117 59 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 59 D C 2.026 178.217 176.300 -0.182 0.000 0.987 59 D CA 1.006 54.926 54.000 -0.133 0.000 0.829 59 D CB -0.160 40.592 40.800 -0.080 0.000 0.961 59 D HN 0.151 nan 8.370 nan 0.000 0.460 60 L N -0.001 121.071 121.223 -0.251 0.000 2.017 60 L HA -0.120 4.219 4.340 -0.000 0.000 0.208 60 L C 2.183 178.866 176.870 -0.310 0.000 1.073 60 L CA 0.921 55.600 54.840 -0.268 0.000 0.745 60 L CB -0.159 41.714 42.059 -0.310 0.000 0.894 60 L HN 0.022 nan 8.230 nan 0.000 0.432 61 L N -0.978 119.976 121.223 -0.448 0.000 2.640 61 L HA 0.144 4.484 4.340 -0.000 0.000 0.230 61 L C 0.037 176.722 176.870 -0.309 0.000 1.123 61 L CA -0.175 54.416 54.840 -0.414 0.000 0.900 61 L CB -0.054 41.642 42.059 -0.606 0.000 1.146 61 L HN 0.339 nan 8.230 nan 0.000 0.484 62 N N 0.902 119.451 118.700 -0.252 0.000 2.671 62 N HA -0.138 4.602 4.740 -0.000 0.000 0.261 62 N C -0.479 174.916 175.510 -0.193 0.000 1.053 62 N CA 0.260 53.204 53.050 -0.177 0.000 0.732 62 N CB -1.084 37.323 38.487 -0.135 0.000 0.887 62 N HN -0.009 nan 8.380 nan 0.000 0.546 63 V N 2.310 122.098 119.914 -0.209 0.000 2.389 63 V HA 0.217 4.337 4.120 -0.000 0.000 0.264 63 V C -1.068 174.982 176.094 -0.073 0.000 1.049 63 V CA -0.995 61.184 62.300 -0.201 0.000 0.932 63 V CB 1.012 32.719 31.823 -0.192 0.000 1.011 63 V HN 0.217 nan 8.190 nan 0.000 0.475 64 P HA 0.076 nan 4.420 nan 0.000 0.269 64 P C 1.097 178.490 177.300 0.155 0.000 1.215 64 P CA -0.022 63.125 63.100 0.080 0.000 0.780 64 P CB 0.872 32.646 31.700 0.123 0.000 0.898 65 S N 1.447 117.204 115.700 0.096 0.000 2.441 65 S HA -0.236 4.234 4.470 -0.000 0.000 0.242 65 S C 1.247 175.891 174.600 0.074 0.000 1.018 65 S CA 1.471 59.716 58.200 0.076 0.000 0.988 65 S CB -1.154 62.073 63.200 0.045 0.000 0.778 65 S HN 0.684 nan 8.310 nan 0.000 0.498 66 N N -0.134 118.616 118.700 0.083 0.000 2.383 66 N HA 0.020 4.759 4.740 -0.000 0.000 0.192 66 N C -0.862 174.535 175.510 -0.188 0.000 1.141 66 N CA -0.140 52.884 53.050 -0.044 0.000 0.851 66 N CB -0.415 38.015 38.487 -0.094 0.000 0.976 66 N HN 0.500 nan 8.380 nan 0.000 0.465 67 Y N 0.819 121.115 120.300 -0.007 0.000 2.364 67 Y HA 0.389 4.939 4.550 -0.000 0.000 0.340 67 Y C 0.334 176.224 175.900 -0.017 0.000 0.975 67 Y CA -0.931 57.158 58.100 -0.019 0.000 1.089 67 Y CB 1.488 39.931 38.460 -0.028 0.000 1.192 67 Y HN -0.262 nan 8.280 nan 0.000 0.454 68 K N 2.400 122.846 120.400 0.076 0.000 2.118 68 K HA 0.570 4.890 4.320 -0.000 0.000 0.267 68 K C -0.985 175.634 176.600 0.031 0.000 0.991 68 K CA -0.762 55.553 56.287 0.046 0.000 0.916 68 K CB 1.964 34.464 32.500 0.001 0.000 1.041 68 K HN 0.379 nan 8.250 nan 0.000 0.455 69 V N 4.530 124.466 119.914 0.037 0.000 2.376 69 V HA 0.343 4.463 4.120 -0.000 0.000 0.287 69 V C -0.133 175.908 176.094 -0.088 0.000 1.015 69 V CA -0.769 61.504 62.300 -0.045 0.000 0.834 69 V CB 0.882 32.729 31.823 0.039 0.000 1.001 69 V HN 0.492 nan 8.190 nan 0.000 0.428 70 L N 4.378 125.464 121.223 -0.229 0.000 2.344 70 L HA 0.688 5.028 4.340 -0.000 0.000 0.272 70 L C -1.026 175.578 176.870 -0.442 0.000 1.035 70 L CA -0.528 54.216 54.840 -0.161 0.000 0.807 70 L CB 1.577 43.571 42.059 -0.108 0.000 1.237 70 L HN 0.395 nan 8.230 nan 0.000 0.442 71 F N 1.202 120.950 119.950 -0.337 0.000 2.496 71 F HA 0.510 5.037 4.527 -0.000 0.000 0.341 71 F C 0.117 175.669 175.800 -0.415 0.000 1.134 71 F CA -0.694 56.967 58.000 -0.566 0.000 0.968 71 F CB 1.492 39.748 39.000 -1.240 0.000 1.205 71 F HN 0.510 nan 8.300 nan 0.000 0.436 72 C N 0.083 119.275 119.300 -0.181 0.000 3.213 72 C HA 0.639 5.099 4.460 -0.000 0.000 0.319 72 C C -0.013 174.883 174.990 -0.155 0.000 1.386 72 C CA -1.011 57.934 59.018 -0.121 0.000 1.494 72 C CB 1.758 29.510 27.740 0.020 0.000 1.905 72 C HN 0.735 nan 8.230 nan 0.000 0.456 73 H N -0.421 118.638 119.070 -0.018 0.000 2.505 73 H HA 0.512 5.067 4.556 -0.000 0.000 0.358 73 H C 1.300 176.604 175.328 -0.040 0.000 1.304 73 H CA 0.924 56.960 56.048 -0.021 0.000 1.393 73 H CB 0.569 30.331 29.762 0.000 0.000 1.591 73 H HN 1.402 nan 8.280 nan 0.000 0.595 74 G N -0.735 108.125 108.800 0.101 0.000 2.254 74 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.225 74 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.225 74 G C 0.712 175.584 174.900 -0.046 0.000 1.003 74 G CA 0.330 45.439 45.100 0.015 0.000 0.622 74 G HN 1.327 nan 8.290 nan 0.000 0.507 75 G N -0.926 107.837 108.800 -0.062 0.000 2.752 75 G HA2 0.259 4.219 3.960 -0.000 0.000 0.234 75 G HA3 0.259 4.219 3.960 -0.000 0.000 0.234 75 G C 1.544 176.343 174.900 -0.168 0.000 1.367 75 G CA 0.941 45.978 45.100 -0.105 0.000 0.879 75 G HN 1.838 nan 8.290 nan 0.000 0.563 76 G N -0.724 107.947 108.800 -0.215 0.000 2.442 76 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.219 76 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.219 76 G C 1.661 176.142 174.900 -0.699 0.000 1.141 76 G CA 1.481 46.399 45.100 -0.302 0.000 0.763 76 G HN 0.813 nan 8.290 nan 0.000 0.554 77 R N 0.238 120.350 120.500 -0.647 0.000 2.280 77 R HA 0.036 4.375 4.340 -0.000 0.000 0.207 77 R C 2.687 178.795 176.300 -0.320 0.000 1.043 77 R CA 0.552 56.244 56.100 -0.680 0.000 1.006 77 R CB -0.143 30.043 30.300 -0.190 0.000 0.885 77 R HN 0.359 nan 8.270 nan 0.000 0.467 78 G N 0.366 109.016 108.800 -0.249 0.000 2.430 78 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 78 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 78 G C 1.332 176.122 174.900 -0.182 0.000 1.146 78 G CA -0.003 45.014 45.100 -0.138 0.000 0.793 78 G HN 0.138 nan 8.290 nan 0.000 0.537 79 Q N -0.101 119.504 119.800 -0.324 0.000 2.311 79 Q HA 0.065 4.405 4.340 -0.000 0.000 0.203 79 Q C 2.060 177.889 176.000 -0.286 0.000 0.954 79 Q CA 0.306 55.842 55.803 -0.445 0.000 0.885 79 Q CB -0.272 27.929 28.738 -0.896 0.000 0.963 79 Q HN 0.493 nan 8.270 nan 0.000 0.471 80 F N 0.297 120.143 119.950 -0.174 0.000 2.365 80 F HA -0.043 4.483 4.527 -0.000 0.000 0.300 80 F C 2.130 177.928 175.800 -0.003 0.000 1.090 80 F CA 0.604 58.580 58.000 -0.040 0.000 1.408 80 F CB -0.803 38.242 39.000 0.074 0.000 1.060 80 F HN 0.040 nan 8.300 nan 0.000 0.534 81 A N -0.559 122.344 122.820 0.138 0.000 1.924 81 A HA 0.327 4.647 4.320 -0.000 0.000 0.211 81 A C 2.382 179.831 177.584 -0.226 0.000 1.198 81 A CA 0.852 52.916 52.037 0.045 0.000 0.657 81 A CB -1.013 18.049 19.000 0.103 0.000 0.852 81 A HN 0.177 nan 8.150 nan 0.000 0.454 82 A N -0.065 122.624 122.820 -0.219 0.000 1.908 82 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 82 A C 2.192 179.550 177.584 -0.377 0.000 1.181 82 A CA 1.906 53.740 52.037 -0.340 0.000 0.627 82 A CB -1.029 17.789 19.000 -0.304 0.000 0.818 82 A HN 0.364 nan 8.150 nan 0.000 0.445 83 V N 0.515 120.294 119.914 -0.224 0.000 2.233 83 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 83 V C -0.011 175.970 176.094 -0.189 0.000 1.050 83 V CA 2.688 64.887 62.300 -0.168 0.000 1.010 83 V CB -1.608 30.141 31.823 -0.123 0.000 0.637 83 V HN 0.383 nan 8.190 nan 0.000 0.444 84 P HA -0.128 nan 4.420 nan 0.000 0.215 84 P C 1.940 179.153 177.300 -0.145 0.000 1.153 84 P CA 1.413 64.542 63.100 0.049 0.000 0.853 84 P CB -0.060 31.704 31.700 0.107 0.000 0.788 85 L N -1.315 119.677 121.223 -0.385 0.000 2.141 85 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 85 L C 2.168 178.876 176.870 -0.272 0.000 1.094 85 L CA 1.300 55.904 54.840 -0.393 0.000 0.763 85 L CB -0.543 41.219 42.059 -0.496 0.000 0.908 85 L HN 0.078 nan 8.230 nan 0.000 0.437 86 N N 0.215 118.727 118.700 -0.314 0.000 2.333 86 N HA 0.018 4.758 4.740 -0.000 0.000 0.183 86 N C 1.645 177.102 175.510 -0.087 0.000 1.030 86 N CA 1.299 54.181 53.050 -0.279 0.000 0.867 86 N CB 0.360 38.476 38.487 -0.618 0.000 1.027 86 N HN 0.362 nan 8.380 nan 0.000 0.435 87 I N -0.759 119.784 120.570 -0.045 0.000 3.875 87 I HA 0.176 4.346 4.170 -0.000 0.000 0.329 87 I C 1.363 177.573 176.117 0.155 0.000 1.295 87 I CA 0.060 61.383 61.300 0.039 0.000 1.129 87 I CB 0.135 38.138 38.000 0.005 0.000 1.008 87 I HN -0.126 nan 8.210 nan 0.000 0.413 88 L N 2.104 123.431 121.223 0.173 0.000 2.478 88 L HA 0.367 4.707 4.340 -0.000 0.000 0.223 88 L C 1.567 178.521 176.870 0.140 0.000 1.140 88 L CA 1.309 56.302 54.840 0.255 0.000 0.842 88 L CB -1.027 41.166 42.059 0.222 0.000 0.953 88 L HN 0.582 nan 8.230 nan 0.000 0.452 89 G N 0.479 109.332 108.800 0.090 0.000 2.651 89 G HA2 -0.456 3.504 3.960 -0.000 0.000 0.315 89 G HA3 -0.456 3.504 3.960 -0.000 0.000 0.315 89 G C 0.472 175.401 174.900 0.049 0.000 1.258 89 G CA 0.572 45.708 45.100 0.060 0.000 1.002 89 G HN 0.534 nan 8.290 nan 0.000 0.551 90 D N 0.908 121.334 120.400 0.044 0.000 2.402 90 D HA 0.243 4.883 4.640 -0.000 0.000 0.216 90 D C 0.802 177.124 176.300 0.037 0.000 1.128 90 D CA 0.232 54.253 54.000 0.036 0.000 0.833 90 D CB 0.156 40.972 40.800 0.027 0.000 0.971 90 D HN 0.586 nan 8.370 nan 0.000 0.503 91 K N -0.173 120.254 120.400 0.045 0.000 2.090 91 K HA 0.387 4.706 4.320 -0.000 0.000 0.250 91 K C 1.059 177.682 176.600 0.038 0.000 1.004 91 K CA -0.122 56.187 56.287 0.036 0.000 0.919 91 K CB 1.092 33.613 32.500 0.034 0.000 1.045 91 K HN 0.003 nan 8.250 nan 0.000 0.471 92 T N -3.448 111.120 114.554 0.024 0.000 3.044 92 T HA 0.091 4.441 4.350 -0.000 0.000 0.260 92 T C 0.354 175.062 174.700 0.014 0.000 1.019 92 T CA -0.344 61.771 62.100 0.025 0.000 0.921 92 T CB 0.381 69.259 68.868 0.017 0.000 1.053 92 T HN 0.449 nan 8.240 nan 0.000 0.533 93 T N 0.793 115.344 114.554 -0.005 0.000 2.923 93 T HA 0.717 5.067 4.350 -0.000 0.000 0.311 93 T C -1.989 172.654 174.700 -0.095 0.000 1.183 93 T CA -0.222 61.862 62.100 -0.026 0.000 1.020 93 T CB 1.639 70.495 68.868 -0.020 0.000 1.165 93 T HN 0.507 nan 8.240 nan 0.000 0.482 94 A N 2.774 125.528 122.820 -0.110 0.000 2.515 94 A HA 0.712 5.032 4.320 -0.000 0.000 0.298 94 A C -1.361 176.178 177.584 -0.074 0.000 1.059 94 A CA -0.772 51.084 52.037 -0.302 0.000 0.698 94 A CB 1.401 19.988 19.000 -0.687 0.000 1.289 94 A HN 0.751 nan 8.150 nan 0.000 0.404 95 D N 0.702 121.010 120.400 -0.153 0.000 2.264 95 D HA 0.474 5.114 4.640 -0.000 0.000 0.250 95 D C -1.414 174.896 176.300 0.017 0.000 1.113 95 D CA 1.107 55.094 54.000 -0.021 0.000 0.871 95 D CB 0.829 41.578 40.800 -0.085 0.000 1.167 95 D HN 0.375 nan 8.370 nan 0.000 0.447 96 Y N 0.364 120.686 120.300 0.036 0.000 2.373 96 Y HA 0.256 4.806 4.550 -0.000 0.000 0.336 96 Y C -0.190 175.746 175.900 0.060 0.000 0.979 96 Y CA -0.862 57.307 58.100 0.114 0.000 1.080 96 Y CB 1.831 40.343 38.460 0.087 0.000 1.190 96 Y HN 0.022 nan 8.280 nan 0.000 0.446 97 V N 3.856 123.853 119.914 0.139 0.000 2.333 97 V HA 0.172 4.292 4.120 -0.000 0.000 0.274 97 V C -0.406 175.696 176.094 0.014 0.000 1.028 97 V CA -0.661 61.608 62.300 -0.051 0.000 0.851 97 V CB 0.991 32.533 31.823 -0.469 0.000 1.000 97 V HN 0.630 nan 8.190 nan 0.000 0.456 98 D N 4.618 125.012 120.400 -0.010 0.000 2.249 98 D HA 0.619 5.259 4.640 -0.000 0.000 0.246 98 D C 0.286 176.556 176.300 -0.050 0.000 1.114 98 D CA -0.106 53.888 54.000 -0.010 0.000 0.854 98 D CB 1.890 42.666 40.800 -0.039 0.000 1.132 98 D HN 0.628 nan 8.370 nan 0.000 0.461 99 A N 2.646 125.470 122.820 0.007 0.000 2.519 99 A HA 0.619 4.939 4.320 -0.000 0.000 0.236 99 A C 0.338 177.960 177.584 0.063 0.000 0.875 99 A CA 0.260 52.312 52.037 0.026 0.000 1.172 99 A CB -0.062 18.976 19.000 0.063 0.000 1.211 99 A HN 0.759 nan 8.150 nan 0.000 0.454 100 G N -2.042 106.790 108.800 0.054 0.000 2.316 100 G HA2 0.324 4.284 3.960 -0.000 0.000 0.296 100 G HA3 0.324 4.284 3.960 -0.000 0.000 0.296 100 G C 0.000 174.925 174.900 0.042 0.000 1.399 100 G CA 0.097 45.242 45.100 0.075 0.000 0.833 100 G HN 0.529 nan 8.290 nan 0.000 0.565 101 Y N -0.318 119.904 120.300 -0.131 0.000 2.128 101 Y HA -0.103 4.447 4.550 -0.000 0.000 0.284 101 Y C 2.435 178.138 175.900 -0.328 0.000 1.154 101 Y CA 2.673 60.587 58.100 -0.311 0.000 1.149 101 Y CB -0.080 38.057 38.460 -0.538 0.000 0.976 101 Y HN 0.577 nan 8.280 nan 0.000 0.505 102 W N -0.512 120.901 121.300 0.189 0.000 2.418 102 W HA -0.047 4.613 4.660 -0.000 0.000 0.292 102 W C 2.641 179.179 176.519 0.032 0.000 1.213 102 W CA 0.982 58.425 57.345 0.164 0.000 1.283 102 W CB -0.525 29.109 29.460 0.290 0.000 1.119 102 W HN 0.102 nan 8.180 nan 0.000 0.542 103 A N 0.527 123.497 122.820 0.250 0.000 1.972 103 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 103 A C 2.030 179.654 177.584 0.066 0.000 1.169 103 A CA 2.118 54.274 52.037 0.199 0.000 0.635 103 A CB -1.064 18.035 19.000 0.166 0.000 0.810 103 A HN 0.205 nan 8.150 nan 0.000 0.446 104 A N -0.902 121.878 122.820 -0.066 0.000 1.930 104 A HA 0.035 4.355 4.320 -0.000 0.000 0.215 104 A C 2.396 179.822 177.584 -0.263 0.000 1.176 104 A CA 1.699 53.636 52.037 -0.166 0.000 0.632 104 A CB -0.723 18.149 19.000 -0.214 0.000 0.819 104 A HN 0.415 nan 8.150 nan 0.000 0.445 105 S N 0.097 115.591 115.700 -0.344 0.000 2.382 105 S HA -0.073 4.396 4.470 -0.000 0.000 0.228 105 S C 2.263 176.596 174.600 -0.445 0.000 1.027 105 S CA 1.169 59.185 58.200 -0.307 0.000 0.991 105 S CB -0.402 62.747 63.200 -0.085 0.000 0.823 105 S HN 0.774 nan 8.310 nan 0.000 0.469 106 A N 1.457 123.797 122.820 -0.800 0.000 1.902 106 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 106 A C 2.036 179.348 177.584 -0.453 0.000 1.181 106 A CA 1.158 52.582 52.037 -1.022 0.000 0.623 106 A CB -0.677 17.884 19.000 -0.733 0.000 0.818 106 A HN 0.502 nan 8.150 nan 0.000 0.443 107 I N -0.680 119.662 120.570 -0.380 0.000 2.226 107 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 107 I C 2.527 178.418 176.117 -0.378 0.000 1.100 107 I CA 1.780 62.759 61.300 -0.534 0.000 1.374 107 I CB -0.282 37.526 38.000 -0.321 0.000 1.057 107 I HN 0.361 nan 8.210 nan 0.000 0.413 108 K N 0.942 121.186 120.400 -0.260 0.000 2.063 108 K HA -0.272 4.048 4.320 -0.000 0.000 0.208 108 K C 2.073 178.594 176.600 -0.133 0.000 1.048 108 K CA 1.856 58.037 56.287 -0.176 0.000 0.928 108 K CB 0.034 32.451 32.500 -0.139 0.000 0.713 108 K HN 0.125 nan 8.250 nan 0.000 0.442 109 E N 0.079 120.226 120.200 -0.089 0.000 2.072 109 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 109 E C 1.612 178.217 176.600 0.009 0.000 0.982 109 E CA 1.178 57.589 56.400 0.019 0.000 0.803 109 E CB -0.119 29.699 29.700 0.196 0.000 0.755 109 E HN 0.370 nan 8.360 nan 0.000 0.453 110 A N 0.989 123.774 122.820 -0.058 0.000 1.978 110 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 110 A C 1.979 179.521 177.584 -0.070 0.000 1.170 110 A CA 1.692 53.719 52.037 -0.017 0.000 0.636 110 A CB -0.485 18.291 19.000 -0.372 0.000 0.810 110 A HN 0.188 nan 8.150 nan 0.000 0.448 111 K N -0.187 120.111 120.400 -0.169 0.000 2.211 111 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 111 K C 1.829 178.318 176.600 -0.185 0.000 1.047 111 K CA 1.509 57.701 56.287 -0.158 0.000 0.935 111 K CB -0.141 32.266 32.500 -0.155 0.000 0.728 111 K HN 0.484 nan 8.250 nan 0.000 0.452 112 K N -0.355 119.858 120.400 -0.312 0.000 2.211 112 K HA -0.140 4.180 4.320 -0.000 0.000 0.203 112 K C 1.053 177.281 176.600 -0.620 0.000 1.050 112 K CA 1.277 57.227 56.287 -0.562 0.000 0.945 112 K CB 0.073 31.991 32.500 -0.969 0.000 0.732 112 K HN 0.258 nan 8.250 nan 0.000 0.451 113 Y N -1.078 119.215 120.300 -0.011 0.000 2.481 113 Y HA 0.148 4.698 4.550 -0.000 0.000 0.247 113 Y C 0.795 176.702 175.900 0.011 0.000 1.151 113 Y CA -0.969 57.135 58.100 0.007 0.000 1.238 113 Y CB 0.245 38.722 38.460 0.029 0.000 1.179 113 Y HN 0.147 nan 8.280 nan 0.000 0.524 114 C N -2.675 116.677 119.300 0.086 0.000 3.233 114 C HA 0.637 5.097 4.460 -0.000 0.000 0.358 114 C C -0.342 174.644 174.990 -0.006 0.000 1.461 114 C CA -0.756 58.294 59.018 0.053 0.000 1.180 114 C CB 1.086 28.878 27.740 0.086 0.000 1.604 114 C HN 0.239 nan 8.230 nan 0.000 0.437 115 T N -0.507 114.041 114.554 -0.010 0.000 2.874 115 T HA 0.676 5.026 4.350 -0.000 0.000 0.321 115 T C -2.590 172.092 174.700 -0.030 0.000 1.075 115 T CA -0.956 61.125 62.100 -0.032 0.000 0.966 115 T CB 0.695 69.549 68.868 -0.023 0.000 1.001 115 T HN 0.827 nan 8.240 nan 0.000 0.476 116 P HA 0.263 nan 4.420 nan 0.000 0.281 116 P C -0.713 176.585 177.300 -0.005 0.000 1.252 116 P CA -0.615 62.462 63.100 -0.038 0.000 0.778 116 P CB 0.762 32.317 31.700 -0.241 0.000 0.895 117 N N 2.432 121.162 118.700 0.049 0.000 2.401 117 N HA 0.163 4.903 4.740 -0.000 0.000 0.255 117 N C -0.235 175.330 175.510 0.092 0.000 1.110 117 N CA -0.131 52.948 53.050 0.049 0.000 0.949 117 N CB 0.627 39.138 38.487 0.040 0.000 1.110 117 N HN 0.173 nan 8.380 nan 0.000 0.490 118 V N 3.329 123.281 119.914 0.062 0.000 2.509 118 V HA 0.354 4.474 4.120 -0.000 0.000 0.284 118 V C -0.149 176.008 176.094 0.105 0.000 1.047 118 V CA -0.678 61.668 62.300 0.076 0.000 0.952 118 V CB 0.761 32.584 31.823 0.000 0.000 0.988 118 V HN 0.419 nan 8.190 nan 0.000 0.469 119 F N 3.488 123.395 119.950 -0.072 0.000 2.477 119 F HA 0.481 5.007 4.527 -0.000 0.000 0.335 119 F C -0.121 175.580 175.800 -0.166 0.000 1.130 119 F CA -0.925 56.999 58.000 -0.127 0.000 0.948 119 F CB 1.394 40.280 39.000 -0.190 0.000 1.154 119 F HN 0.518 nan 8.300 nan 0.000 0.439 120 D N 5.054 125.036 120.400 -0.697 0.000 2.422 120 D HA 0.290 4.930 4.640 -0.000 0.000 0.227 120 D C 0.624 176.485 176.300 -0.732 0.000 1.190 120 D CA 0.222 53.903 54.000 -0.531 0.000 0.905 120 D CB 1.345 41.927 40.800 -0.364 0.000 1.034 120 D HN 0.668 nan 8.370 nan 0.000 0.507 121 A N 4.537 127.089 122.820 -0.446 0.000 2.238 121 A HA 0.009 4.329 4.320 -0.000 0.000 0.208 121 A C 0.991 178.533 177.584 -0.070 0.000 1.177 121 A CA 0.151 52.055 52.037 -0.222 0.000 0.804 121 A CB -0.084 18.812 19.000 -0.173 0.000 0.823 121 A HN 0.393 nan 8.150 nan 0.000 0.482 122 K N 0.134 120.471 120.400 -0.105 0.000 2.368 122 K HA 0.400 4.720 4.320 -0.000 0.000 0.282 122 K C -0.935 175.645 176.600 -0.034 0.000 1.035 122 K CA 0.142 56.405 56.287 -0.040 0.000 0.973 122 K CB 1.313 33.786 32.500 -0.046 0.000 0.957 122 K HN 0.080 nan 8.250 nan 0.000 0.474 123 V N 2.294 122.212 119.914 0.006 0.000 3.012 123 V HA 0.290 4.410 4.120 -0.000 0.000 0.307 123 V C -1.322 174.783 176.094 0.018 0.000 1.166 123 V CA -0.492 61.813 62.300 0.010 0.000 0.974 123 V CB 2.762 34.604 31.823 0.031 0.000 1.040 123 V HN 0.783 nan 8.190 nan 0.000 0.428 124 T N 4.904 119.465 114.554 0.011 0.000 2.772 124 T HA 0.614 4.964 4.350 -0.000 0.000 0.288 124 T C -0.786 173.923 174.700 0.015 0.000 0.994 124 T CA -0.245 61.863 62.100 0.013 0.000 0.951 124 T CB 1.183 70.056 68.868 0.008 0.000 0.933 124 T HN 0.543 nan 8.240 nan 0.000 0.447 125 V N 4.132 124.056 119.914 0.018 0.000 2.378 125 V HA 0.314 4.434 4.120 -0.000 0.000 0.288 125 V C -0.024 176.078 176.094 0.013 0.000 1.016 125 V CA -0.780 61.530 62.300 0.016 0.000 0.840 125 V CB 1.363 33.198 31.823 0.020 0.000 0.994 125 V HN 0.969 nan 8.190 nan 0.000 0.431 126 D N 4.169 124.575 120.400 0.011 0.000 2.945 126 D HA -0.202 4.438 4.640 -0.000 0.000 0.225 126 D C 1.358 177.664 176.300 0.010 0.000 1.158 126 D CA 1.699 55.704 54.000 0.009 0.000 0.805 126 D CB -1.163 39.642 40.800 0.008 0.000 1.098 126 D HN 1.403 nan 8.370 nan 0.000 0.426 127 G N -1.118 107.688 108.800 0.010 0.000 2.205 127 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.261 127 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.261 127 G C 0.326 175.234 174.900 0.013 0.000 0.980 127 G CA 0.553 45.660 45.100 0.011 0.000 0.632 127 G HN 0.482 nan 8.290 nan 0.000 0.533 128 L N 0.799 122.030 121.223 0.013 0.000 2.307 128 L HA 0.507 4.847 4.340 -0.000 0.000 0.282 128 L C 1.063 177.944 176.870 0.018 0.000 1.051 128 L CA -0.994 53.855 54.840 0.014 0.000 0.804 128 L CB 1.116 43.180 42.059 0.008 0.000 1.197 128 L HN 0.071 nan 8.230 nan 0.000 0.431 129 R N 2.467 122.981 120.500 0.022 0.000 2.370 129 R HA 0.520 4.860 4.340 -0.000 0.000 0.309 129 R C -0.300 176.020 176.300 0.034 0.000 1.059 129 R CA -0.109 56.008 56.100 0.028 0.000 0.981 129 R CB 0.723 31.043 30.300 0.033 0.000 0.972 129 R HN 0.727 nan 8.270 nan 0.000 0.437 130 A N 2.775 125.619 122.820 0.040 0.000 2.483 130 A HA 0.745 5.065 4.320 -0.000 0.000 0.286 130 A C -1.044 176.588 177.584 0.079 0.000 1.207 130 A CA -0.681 51.389 52.037 0.055 0.000 0.764 130 A CB 1.701 20.729 19.000 0.047 0.000 1.341 130 A HN 0.389 nan 8.150 nan 0.000 0.428 131 V N 0.999 120.981 119.914 0.114 0.000 2.656 131 V HA 0.328 4.448 4.120 -0.000 0.000 0.307 131 V C -0.178 176.053 176.094 0.228 0.000 1.051 131 V CA -0.920 61.485 62.300 0.175 0.000 0.893 131 V CB 1.801 33.762 31.823 0.230 0.000 0.999 131 V HN 0.874 nan 8.190 nan 0.000 0.426 132 K N 5.067 125.647 120.400 0.300 0.000 2.436 132 K HA 0.199 4.519 4.320 -0.000 0.000 0.275 132 K C -2.312 174.563 176.600 0.458 0.000 0.999 132 K CA -1.002 55.505 56.287 0.367 0.000 0.980 132 K CB 0.464 33.240 32.500 0.461 0.000 0.919 132 K HN 0.439 nan 8.250 nan 0.000 0.484 133 P HA -0.029 nan 4.420 nan 0.000 0.271 133 P C 0.365 177.476 177.300 -0.315 0.000 1.218 133 P CA 0.037 63.125 63.100 -0.020 0.000 0.780 133 P CB 0.660 32.334 31.700 -0.044 0.000 0.901 134 M N 1.753 120.865 119.600 -0.813 0.000 2.144 134 M HA -0.212 4.268 4.480 -0.000 0.000 0.260 134 M C 2.229 178.135 176.300 -0.657 0.000 1.067 134 M CA 2.060 56.530 55.300 -1.383 0.000 1.095 134 M CB -0.658 31.254 32.600 -1.147 0.000 1.365 134 M HN 0.425 nan 8.290 nan 0.000 0.406 135 R N 0.793 121.043 120.500 -0.416 0.000 2.241 135 R HA -0.134 4.205 4.340 -0.000 0.000 0.224 135 R C 0.774 177.029 176.300 -0.075 0.000 1.101 135 R CA 1.430 57.384 56.100 -0.243 0.000 0.995 135 R CB -0.439 29.747 30.300 -0.191 0.000 0.870 135 R HN 0.486 nan 8.270 nan 0.000 0.463 136 E N -0.256 119.949 120.200 0.008 0.000 2.481 136 E HA 0.053 4.403 4.350 -0.000 0.000 0.198 136 E C -0.768 175.991 176.600 0.265 0.000 1.027 136 E CA -0.518 55.983 56.400 0.169 0.000 0.900 136 E CB 0.236 30.078 29.700 0.237 0.000 0.993 136 E HN 0.219 nan 8.360 nan 0.000 0.482 137 W N 1.998 123.193 121.300 -0.176 0.000 2.266 137 W HA 0.192 4.852 4.660 -0.000 0.000 0.317 137 W C 0.354 176.473 176.519 -0.667 0.000 1.310 137 W CA -0.850 56.074 57.345 -0.701 0.000 1.207 137 W CB 0.133 29.338 29.460 -0.424 0.000 1.199 137 W HN -0.060 nan 8.180 nan 0.000 0.544 138 Q N 3.297 122.541 119.800 -0.926 0.000 2.361 138 Q HA 0.339 4.678 4.340 -0.000 0.000 0.250 138 Q C -0.211 175.651 176.000 -0.230 0.000 1.023 138 Q CA -0.200 55.409 55.803 -0.323 0.000 0.915 138 Q CB 0.561 29.278 28.738 -0.036 0.000 1.238 138 Q HN 0.309 nan 8.270 nan 0.000 0.451 139 L N 1.289 122.437 121.223 -0.125 0.000 2.344 139 L HA 0.514 4.853 4.340 -0.000 0.000 0.272 139 L C 0.423 177.264 176.870 -0.048 0.000 1.035 139 L CA -0.733 54.043 54.840 -0.107 0.000 0.807 139 L CB 1.611 43.591 42.059 -0.132 0.000 1.237 139 L HN 0.579 nan 8.230 nan 0.000 0.442 140 S N -1.115 114.560 115.700 -0.041 0.000 2.713 140 S HA 0.302 4.772 4.470 -0.000 0.000 0.283 140 S C 0.200 174.788 174.600 -0.019 0.000 1.161 140 S CA -0.898 57.291 58.200 -0.019 0.000 0.999 140 S CB 1.919 65.111 63.200 -0.013 0.000 1.039 140 S HN 0.560 nan 8.310 nan 0.000 0.548 141 D N 0.775 121.170 120.400 -0.008 0.000 2.110 141 D HA -0.111 4.529 4.640 -0.000 0.000 0.202 141 D C 1.493 177.791 176.300 -0.004 0.000 0.975 141 D CA 0.826 54.824 54.000 -0.003 0.000 0.839 141 D CB -0.352 40.449 40.800 0.003 0.000 0.996 141 D HN 0.667 nan 8.370 nan 0.000 0.464 142 N N 1.200 119.897 118.700 -0.006 0.000 2.396 142 N HA -0.067 4.673 4.740 -0.000 0.000 0.180 142 N C 0.309 175.810 175.510 -0.015 0.000 1.028 142 N CA 0.024 53.071 53.050 -0.005 0.000 0.893 142 N CB 0.279 38.764 38.487 -0.003 0.000 0.967 142 N HN -0.080 nan 8.380 nan 0.000 0.440 143 A N 0.629 123.429 122.820 -0.033 0.000 2.598 143 A HA 0.175 4.495 4.320 -0.000 0.000 0.239 143 A C 1.370 178.920 177.584 -0.056 0.000 1.032 143 A CA 0.713 52.708 52.037 -0.071 0.000 0.760 143 A CB 0.066 19.007 19.000 -0.097 0.000 0.946 143 A HN 0.446 nan 8.150 nan 0.000 0.512 144 A N 2.670 125.438 122.820 -0.086 0.000 2.066 144 A HA 0.407 4.727 4.320 -0.000 0.000 0.218 144 A C 0.540 178.222 177.584 0.163 0.000 1.157 144 A CA 1.715 53.775 52.037 0.038 0.000 0.670 144 A CB -0.355 18.708 19.000 0.105 0.000 0.804 144 A HN 1.938 nan 8.150 nan 0.000 0.453 145 Y N -5.391 114.930 120.300 0.035 0.000 2.810 145 Y HA 0.609 5.159 4.550 -0.000 0.000 0.355 145 Y C -1.096 174.795 175.900 -0.015 0.000 1.211 145 Y CA -1.936 56.178 58.100 0.024 0.000 1.112 145 Y CB 0.525 39.021 38.460 0.059 0.000 1.383 145 Y HN -0.011 nan 8.280 nan 0.000 0.458 146 M N 3.686 123.402 119.600 0.193 0.000 2.311 146 M HA 0.388 4.867 4.480 -0.000 0.000 0.325 146 M C -1.985 174.451 176.300 0.226 0.000 1.061 146 M CA -0.188 55.143 55.300 0.052 0.000 0.957 146 M CB 1.644 34.177 32.600 -0.112 0.000 1.646 146 M HN 1.070 nan 8.290 nan 0.000 0.434 147 H N 5.385 124.438 119.070 -0.029 0.000 2.572 147 H HA 0.591 5.147 4.556 -0.000 0.000 0.359 147 H C -2.150 173.289 175.328 0.185 0.000 1.134 147 H CA -0.048 56.009 56.048 0.016 0.000 1.187 147 H CB 1.487 30.994 29.762 -0.425 0.000 1.597 147 H HN 0.777 nan 8.280 nan 0.000 0.524 148 Y N 1.607 121.538 120.300 -0.615 0.000 2.689 148 Y HA 0.412 4.962 4.550 -0.000 0.000 0.333 148 Y C -1.822 173.884 175.900 -0.324 0.000 1.208 148 Y CA -1.604 56.330 58.100 -0.277 0.000 1.055 148 Y CB 0.677 39.166 38.460 0.047 0.000 1.304 148 Y HN 0.636 nan 8.280 nan 0.000 0.455 149 C N 5.319 124.491 119.300 -0.213 0.000 2.321 149 C HA 0.535 4.995 4.460 -0.000 0.000 0.323 149 C C -1.544 173.299 174.990 -0.245 0.000 1.191 149 C CA -1.975 56.861 59.018 -0.303 0.000 1.455 149 C CB 0.475 28.234 27.740 0.033 0.000 2.083 149 C HN 0.736 nan 8.230 nan 0.000 0.442 150 P HA -0.070 nan 4.420 nan 0.000 0.228 150 P C -0.187 177.024 177.300 -0.148 0.000 1.151 150 P CA 1.157 64.069 63.100 -0.313 0.000 0.770 150 P CB -0.016 31.232 31.700 -0.754 0.000 0.786 151 N N 0.066 118.689 118.700 -0.129 0.000 2.629 151 N HA 0.080 4.819 4.740 -0.000 0.000 0.277 151 N C -0.980 174.596 175.510 0.110 0.000 1.188 151 N CA -0.279 52.775 53.050 0.006 0.000 0.835 151 N CB 0.992 39.473 38.487 -0.010 0.000 1.420 151 N HN -0.292 nan 8.380 nan 0.000 0.542 152 E N 2.170 122.476 120.200 0.176 0.000 2.070 152 E HA 0.099 4.449 4.350 -0.000 0.000 0.282 152 E C 0.634 177.403 176.600 0.281 0.000 1.104 152 E CA 0.052 56.626 56.400 0.289 0.000 0.876 152 E CB 0.880 30.713 29.700 0.222 0.000 1.055 152 E HN 0.605 nan 8.360 nan 0.000 0.401 153 T N 2.644 117.436 114.554 0.396 0.000 2.788 153 T HA -0.088 4.261 4.350 -0.000 0.000 0.268 153 T C 1.863 176.696 174.700 0.221 0.000 1.044 153 T CA 0.903 63.193 62.100 0.317 0.000 1.139 153 T CB 0.110 69.201 68.868 0.371 0.000 0.867 153 T HN 0.388 nan 8.240 nan 0.000 0.454 154 I N 0.916 121.583 120.570 0.161 0.000 2.494 154 I HA -0.039 4.130 4.170 -0.000 0.000 0.250 154 I C 2.073 178.194 176.117 0.007 0.000 1.112 154 I CA 0.934 62.212 61.300 -0.038 0.000 1.438 154 I CB -0.166 37.598 38.000 -0.394 0.000 1.111 154 I HN 0.124 nan 8.210 nan 0.000 0.431 155 D N 0.857 121.286 120.400 0.049 0.000 2.234 155 D HA -0.025 4.614 4.640 -0.000 0.000 0.205 155 D C 1.601 177.956 176.300 0.091 0.000 0.962 155 D CA 1.278 55.315 54.000 0.062 0.000 0.855 155 D CB 0.123 40.968 40.800 0.074 0.000 0.951 155 D HN 0.447 nan 8.370 nan 0.000 0.500 156 G N 1.081 109.952 108.800 0.118 0.000 2.147 156 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.244 156 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.244 156 G C 0.208 175.190 174.900 0.136 0.000 1.005 156 G CA -0.250 44.934 45.100 0.140 0.000 0.713 156 G HN 0.234 nan 8.290 nan 0.000 0.515 157 I N 0.814 121.459 120.570 0.124 0.000 2.385 157 I HA 0.706 4.876 4.170 -0.000 0.000 0.294 157 I C 0.553 176.741 176.117 0.118 0.000 0.988 157 I CA -0.342 61.026 61.300 0.114 0.000 1.265 157 I CB 1.438 39.505 38.000 0.113 0.000 1.388 157 I HN 0.428 nan 8.210 nan 0.000 0.480 158 A N 7.509 130.394 122.820 0.107 0.000 2.422 158 A HA 0.805 5.125 4.320 -0.000 0.000 0.302 158 A C -0.814 176.840 177.584 0.117 0.000 1.041 158 A CA -0.507 51.591 52.037 0.100 0.000 0.708 158 A CB 1.391 20.443 19.000 0.087 0.000 1.257 158 A HN 0.597 nan 8.150 nan 0.000 0.414 159 I N 2.484 123.140 120.570 0.144 0.000 2.405 159 I HA 0.256 4.425 4.170 -0.000 0.000 0.280 159 I C -0.449 175.759 176.117 0.152 0.000 1.027 159 I CA -0.450 60.963 61.300 0.189 0.000 1.161 159 I CB 1.588 39.795 38.000 0.347 0.000 1.300 159 I HN 0.633 nan 8.210 nan 0.000 0.463 160 D N 3.597 124.058 120.400 0.101 0.000 2.350 160 D HA -0.005 4.634 4.640 -0.000 0.000 0.213 160 D C 0.697 177.045 176.300 0.079 0.000 1.031 160 D CA 0.373 54.427 54.000 0.090 0.000 0.861 160 D CB 0.351 41.190 40.800 0.065 0.000 0.926 160 D HN 0.544 nan 8.370 nan 0.000 0.520 161 E N 1.051 121.275 120.200 0.040 0.000 2.502 161 E HA 0.005 4.355 4.350 -0.000 0.000 0.261 161 E C -0.315 176.280 176.600 -0.008 0.000 0.974 161 E CA 0.497 56.877 56.400 -0.033 0.000 0.936 161 E CB 0.585 30.204 29.700 -0.134 0.000 0.926 161 E HN -0.120 nan 8.360 nan 0.000 0.459 162 T N 6.244 120.776 114.554 -0.037 0.000 2.817 162 T HA 0.234 4.584 4.350 -0.000 0.000 0.293 162 T C -2.253 172.358 174.700 -0.147 0.000 0.964 162 T CA -1.314 60.775 62.100 -0.018 0.000 1.085 162 T CB 1.003 69.863 68.868 -0.014 0.000 0.921 162 T HN 0.322 nan 8.240 nan 0.000 0.502 163 P HA 0.246 nan 4.420 nan 0.000 0.268 163 P C -0.226 176.909 177.300 -0.276 0.000 1.205 163 P CA 0.041 63.015 63.100 -0.211 0.000 0.771 163 P CB 0.433 32.055 31.700 -0.130 0.000 0.858 164 D N 1.213 121.313 120.400 -0.501 0.000 2.822 164 D HA 0.199 4.839 4.640 -0.000 0.000 0.327 164 D C -0.503 175.545 176.300 -0.420 0.000 1.577 164 D CA -0.147 53.623 54.000 -0.383 0.000 0.785 164 D CB -0.285 40.300 40.800 -0.359 0.000 1.199 164 D HN 0.040 nan 8.370 nan 0.000 0.443 165 F N 0.455 120.325 119.950 -0.133 0.000 2.299 165 F HA 0.518 5.045 4.527 -0.000 0.000 0.293 165 F C 2.044 177.804 175.800 -0.066 0.000 1.252 165 F CA -0.394 57.547 58.000 -0.098 0.000 1.160 165 F CB 0.009 38.956 39.000 -0.087 0.000 1.405 165 F HN -0.096 nan 8.300 nan 0.000 0.517 166 G N -0.513 108.386 108.800 0.164 0.000 2.484 166 G HA2 0.296 4.256 3.960 -0.000 0.000 0.235 166 G HA3 0.296 4.256 3.960 -0.000 0.000 0.235 166 G C 0.726 175.668 174.900 0.070 0.000 1.282 166 G CA -0.074 45.074 45.100 0.079 0.000 0.857 166 G HN 0.908 nan 8.290 nan 0.000 0.571 167 A N 0.878 123.723 122.820 0.041 0.000 2.076 167 A HA -0.081 4.238 4.320 -0.000 0.000 0.220 167 A C 1.991 179.601 177.584 0.043 0.000 1.160 167 A CA 1.903 53.962 52.037 0.038 0.000 0.653 167 A CB -0.195 18.819 19.000 0.024 0.000 0.801 167 A HN 0.609 nan 8.150 nan 0.000 0.455 168 D N -0.434 119.992 120.400 0.043 0.000 2.224 168 D HA -0.006 4.633 4.640 -0.000 0.000 0.205 168 D C 0.406 176.734 176.300 0.048 0.000 0.965 168 D CA 0.527 54.551 54.000 0.040 0.000 0.852 168 D CB -0.028 40.792 40.800 0.034 0.000 0.947 168 D HN 0.183 nan 8.370 nan 0.000 0.494 169 V N 1.332 121.280 119.914 0.057 0.000 2.530 169 V HA 0.153 4.273 4.120 -0.000 0.000 0.282 169 V C 0.426 176.562 176.094 0.070 0.000 1.048 169 V CA -0.551 61.777 62.300 0.048 0.000 0.997 169 V CB 1.855 33.693 31.823 0.025 0.000 0.987 169 V HN -0.225 nan 8.190 nan 0.000 0.477 170 V N 5.872 125.841 119.914 0.092 0.000 2.328 170 V HA 0.303 4.423 4.120 -0.000 0.000 0.278 170 V C 0.019 176.215 176.094 0.171 0.000 1.021 170 V CA -0.478 61.904 62.300 0.137 0.000 0.838 170 V CB 1.549 33.474 31.823 0.170 0.000 0.999 170 V HN 0.637 nan 8.190 nan 0.000 0.447 171 V N 4.617 124.634 119.914 0.171 0.000 2.432 171 V HA 0.733 4.853 4.120 -0.000 0.000 0.275 171 V C 0.530 176.829 176.094 0.342 0.000 1.043 171 V CA -0.278 62.166 62.300 0.239 0.000 0.925 171 V CB 1.395 33.332 31.823 0.190 0.000 0.985 171 V HN 0.948 nan 8.190 nan 0.000 0.466 172 A N 4.312 127.338 122.820 0.343 0.000 2.331 172 A HA 0.962 5.282 4.320 -0.000 0.000 0.320 172 A C -0.171 177.550 177.584 0.229 0.000 1.138 172 A CA -0.259 51.968 52.037 0.316 0.000 0.790 172 A CB 1.481 20.637 19.000 0.260 0.000 1.206 172 A HN 1.328 nan 8.150 nan 0.000 0.470 173 A N 1.480 124.383 122.820 0.139 0.000 2.498 173 A HA 0.691 5.011 4.320 -0.000 0.000 0.298 173 A C -1.390 175.920 177.584 -0.457 0.000 1.075 173 A CA -0.465 51.430 52.037 -0.238 0.000 0.714 173 A CB 1.448 20.371 19.000 -0.129 0.000 1.299 173 A HN 0.691 nan 8.150 nan 0.000 0.407 174 D N 1.393 121.403 120.400 -0.650 0.000 2.485 174 D HA 0.407 5.047 4.640 -0.000 0.000 0.221 174 D C -0.826 175.210 176.300 -0.439 0.000 1.112 174 D CA -0.228 53.311 54.000 -0.768 0.000 0.911 174 D CB -0.193 40.444 40.800 -0.271 0.000 1.019 174 D HN 0.260 nan 8.370 nan 0.000 0.516 175 F N 1.405 121.061 119.950 -0.489 0.000 2.663 175 F HA 0.101 4.627 4.527 -0.000 0.000 0.299 175 F C 2.243 177.921 175.800 -0.203 0.000 1.143 175 F CA -0.230 57.595 58.000 -0.293 0.000 1.387 175 F CB -0.045 38.791 39.000 -0.274 0.000 1.019 175 F HN 0.220 nan 8.300 nan 0.000 0.523 176 S N -0.050 115.599 115.700 -0.085 0.000 2.380 176 S HA -0.247 4.223 4.470 -0.000 0.000 0.229 176 S C 2.016 176.572 174.600 -0.074 0.000 1.043 176 S CA 2.053 60.195 58.200 -0.097 0.000 1.038 176 S CB -0.459 62.633 63.200 -0.181 0.000 0.872 176 S HN 0.511 nan 8.310 nan 0.000 0.456 177 S N -1.127 114.553 115.700 -0.032 0.000 2.572 177 S HA 0.305 4.774 4.470 -0.000 0.000 0.228 177 S C 0.849 175.548 174.600 0.165 0.000 0.963 177 S CA 0.239 58.483 58.200 0.073 0.000 0.939 177 S CB 0.645 63.942 63.200 0.161 0.000 0.804 177 S HN 0.379 nan 8.310 nan 0.000 0.480 178 T N 0.449 115.071 114.554 0.113 0.000 3.029 178 T HA 0.384 4.734 4.350 -0.000 0.000 0.256 178 T C 0.291 175.099 174.700 0.180 0.000 0.914 178 T CA -0.412 61.776 62.100 0.148 0.000 0.880 178 T CB -0.216 68.698 68.868 0.076 0.000 1.246 178 T HN 0.458 nan 8.240 nan 0.000 0.523 179 I N 3.155 123.845 120.570 0.199 0.000 2.845 179 I HA 0.036 4.206 4.170 -0.000 0.000 0.296 179 I C 0.488 176.674 176.117 0.115 0.000 1.216 179 I CA 0.749 62.143 61.300 0.156 0.000 1.438 179 I CB 0.322 38.378 38.000 0.093 0.000 1.342 179 I HN 0.478 nan 8.210 nan 0.000 0.577 180 L N 4.106 125.366 121.223 0.063 0.000 4.937 180 L HA -0.292 4.048 4.340 -0.000 0.000 0.422 180 L C 1.526 178.446 176.870 0.084 0.000 1.059 180 L CA 0.695 55.569 54.840 0.057 0.000 1.111 180 L CB -2.109 40.027 42.059 0.128 0.000 2.033 180 L HN 0.851 nan 8.230 nan 0.000 0.708 181 S N 0.151 115.911 115.700 0.100 0.000 2.456 181 S HA 0.111 4.581 4.470 -0.000 0.000 0.224 181 S C 0.738 175.383 174.600 0.074 0.000 1.035 181 S CA 0.441 58.706 58.200 0.109 0.000 0.940 181 S CB 0.286 63.569 63.200 0.138 0.000 0.799 181 S HN 0.672 nan 8.310 nan 0.000 0.508 182 R N 0.570 121.107 120.500 0.061 0.000 2.707 182 R HA 0.623 4.963 4.340 -0.000 0.000 0.272 182 R C -3.457 172.852 176.300 0.015 0.000 1.011 182 R CA -1.945 54.179 56.100 0.040 0.000 0.893 182 R CB 0.544 30.878 30.300 0.057 0.000 1.233 182 R HN -0.046 nan 8.270 nan 0.000 0.464 183 P HA 0.174 nan 4.420 nan 0.000 0.271 183 P C -0.496 176.795 177.300 -0.015 0.000 1.216 183 P CA -0.156 62.920 63.100 -0.039 0.000 0.771 183 P CB 0.855 32.530 31.700 -0.042 0.000 0.864 184 I N -1.562 118.980 120.570 -0.047 0.000 2.934 184 I HA 0.525 4.694 4.170 -0.000 0.000 0.306 184 I C -0.816 175.282 176.117 -0.031 0.000 1.110 184 I CA -1.271 60.028 61.300 -0.000 0.000 1.019 184 I CB 2.526 40.534 38.000 0.013 0.000 1.227 184 I HN 0.009 nan 8.210 nan 0.000 0.434 185 D N 3.824 124.253 120.400 0.049 0.000 2.468 185 D HA 0.265 4.905 4.640 -0.000 0.000 0.218 185 D C 0.927 177.269 176.300 0.071 0.000 1.155 185 D CA -0.304 53.712 54.000 0.026 0.000 0.924 185 D CB 1.261 42.084 40.800 0.038 0.000 1.029 185 D HN 0.440 nan 8.370 nan 0.000 0.515 186 V N 3.031 122.890 119.914 -0.092 0.000 2.469 186 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 186 V C 2.498 178.497 176.094 -0.158 0.000 1.064 186 V CA 2.107 64.280 62.300 -0.212 0.000 1.066 186 V CB -0.817 30.688 31.823 -0.530 0.000 0.667 186 V HN 0.703 nan 8.190 nan 0.000 0.461 187 S N 0.365 116.008 115.700 -0.095 0.000 2.465 187 S HA -0.223 4.246 4.470 -0.000 0.000 0.241 187 S C 1.927 176.618 174.600 0.152 0.000 1.000 187 S CA 0.977 59.236 58.200 0.099 0.000 0.964 187 S CB -0.420 62.834 63.200 0.091 0.000 0.763 187 S HN 0.517 nan 8.310 nan 0.000 0.512 188 R N 0.099 120.641 120.500 0.071 0.000 2.193 188 R HA 0.225 4.564 4.340 -0.000 0.000 0.213 188 R C -0.144 176.056 176.300 -0.167 0.000 1.055 188 R CA 0.439 56.485 56.100 -0.090 0.000 0.995 188 R CB -0.536 29.607 30.300 -0.262 0.000 0.893 188 R HN 0.547 nan 8.270 nan 0.000 0.459 189 Y N -1.365 119.022 120.300 0.145 0.000 2.403 189 Y HA 0.417 4.967 4.550 -0.000 0.000 0.323 189 Y C 1.755 177.812 175.900 0.261 0.000 1.226 189 Y CA -0.379 57.833 58.100 0.187 0.000 1.235 189 Y CB 0.989 39.523 38.460 0.122 0.000 1.248 189 Y HN -0.079 nan 8.280 nan 0.000 0.489 190 G N 0.033 109.053 108.800 0.366 0.000 2.641 190 G HA2 0.279 4.238 3.960 -0.000 0.000 0.207 190 G HA3 0.279 4.238 3.960 -0.000 0.000 0.207 190 G C -0.536 174.506 174.900 0.236 0.000 1.137 190 G CA 0.204 45.456 45.100 0.253 0.000 0.824 190 G HN 0.345 nan 8.290 nan 0.000 0.547 191 V N 1.061 121.121 119.914 0.242 0.000 2.686 191 V HA 0.528 4.648 4.120 -0.000 0.000 0.306 191 V C -1.159 175.037 176.094 0.169 0.000 1.065 191 V CA -0.595 61.805 62.300 0.167 0.000 0.894 191 V CB 2.196 34.108 31.823 0.148 0.000 1.004 191 V HN 0.174 nan 8.190 nan 0.000 0.424 192 I N 5.640 126.235 120.570 0.042 0.000 2.468 192 I HA 0.512 4.682 4.170 -0.000 0.000 0.285 192 I C -1.148 174.954 176.117 -0.024 0.000 1.039 192 I CA -0.612 60.612 61.300 -0.126 0.000 1.074 192 I CB 1.688 39.392 38.000 -0.493 0.000 1.228 192 I HN 0.790 nan 8.210 nan 0.000 0.436 193 Y N 4.693 124.978 120.300 -0.025 0.000 2.562 193 Y HA 0.956 5.505 4.550 -0.000 0.000 0.343 193 Y C -0.656 175.230 175.900 -0.023 0.000 1.025 193 Y CA -1.417 56.654 58.100 -0.048 0.000 1.082 193 Y CB 1.841 40.302 38.460 0.002 0.000 1.264 193 Y HN 0.535 nan 8.280 nan 0.000 0.478 194 A N 1.231 124.101 122.820 0.083 0.000 2.530 194 A HA 0.588 4.908 4.320 -0.000 0.000 0.297 194 A C -0.438 177.116 177.584 -0.049 0.000 1.059 194 A CA -0.298 51.733 52.037 -0.009 0.000 0.782 194 A CB 0.306 19.286 19.000 -0.033 0.000 1.301 194 A HN 1.553 nan 8.150 nan 0.000 0.394 195 G N 0.639 109.398 108.800 -0.069 0.000 2.442 195 G HA2 0.565 4.525 3.960 -0.000 0.000 0.249 195 G HA3 0.565 4.525 3.960 -0.000 0.000 0.249 195 G C 1.020 175.847 174.900 -0.120 0.000 1.263 195 G CA 0.352 45.388 45.100 -0.107 0.000 0.846 195 G HN 1.846 nan 8.290 nan 0.000 0.555 196 A N 1.883 124.629 122.820 -0.124 0.000 2.014 196 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 196 A C 2.294 179.792 177.584 -0.142 0.000 1.163 196 A CA 1.524 53.486 52.037 -0.126 0.000 0.652 196 A CB -0.201 18.722 19.000 -0.129 0.000 0.808 196 A HN 0.719 nan 8.150 nan 0.000 0.449 197 Q N -0.063 119.657 119.800 -0.133 0.000 2.443 197 Q HA -0.188 4.152 4.340 -0.000 0.000 0.213 197 Q C 0.998 176.876 176.000 -0.203 0.000 0.982 197 Q CA 1.660 57.383 55.803 -0.132 0.000 0.894 197 Q CB -0.239 28.449 28.738 -0.084 0.000 0.947 197 Q HN 0.491 nan 8.270 nan 0.000 0.480 198 K N 0.922 121.148 120.400 -0.289 0.000 2.118 198 K HA 0.079 4.398 4.320 -0.000 0.000 0.214 198 K C 1.564 177.674 176.600 -0.818 0.000 1.023 198 K CA 1.311 57.244 56.287 -0.589 0.000 0.948 198 K CB -0.134 32.079 32.500 -0.479 0.000 0.851 198 K HN 0.125 nan 8.250 nan 0.000 0.455 199 N N -0.540 117.870 118.700 -0.482 0.000 2.220 199 N HA 0.263 5.002 4.740 -0.000 0.000 0.195 199 N C 0.800 176.267 175.510 -0.072 0.000 1.123 199 N CA 0.190 53.084 53.050 -0.260 0.000 0.874 199 N CB 0.598 39.045 38.487 -0.066 0.000 0.995 199 N HN 0.074 nan 8.380 nan 0.000 0.498 200 I N -1.353 119.167 120.570 -0.083 0.000 5.197 200 I HA 0.335 4.505 4.170 -0.000 0.000 0.229 200 I C 1.639 177.673 176.117 -0.139 0.000 0.946 200 I CA 0.184 61.462 61.300 -0.036 0.000 1.629 200 I CB -0.421 37.573 38.000 -0.009 0.000 1.444 200 I HN 0.016 nan 8.210 nan 0.000 0.457 201 G N 0.401 109.094 108.800 -0.178 0.000 3.414 201 G HA2 0.433 4.393 3.960 -0.000 0.000 0.189 201 G HA3 0.433 4.393 3.960 -0.000 0.000 0.189 201 G C -2.581 172.224 174.900 -0.158 0.000 1.329 201 G CA -0.312 44.666 45.100 -0.203 0.000 0.851 201 G HN 0.142 nan 8.290 nan 0.000 0.671 202 P HA 0.478 nan 4.420 nan 0.000 0.280 202 P C -0.555 176.708 177.300 -0.063 0.000 1.272 202 P CA -0.082 62.969 63.100 -0.081 0.000 0.819 202 P CB 1.612 33.282 31.700 -0.050 0.000 1.122 203 A N -0.344 122.458 122.820 -0.030 0.000 2.366 203 A HA 0.530 4.849 4.320 -0.000 0.000 0.249 203 A C 1.272 178.851 177.584 -0.009 0.000 1.084 203 A CA 0.667 52.690 52.037 -0.025 0.000 0.794 203 A CB -1.126 17.872 19.000 -0.004 0.000 1.034 203 A HN 0.851 nan 8.150 nan 0.000 0.491 204 G N -0.747 108.044 108.800 -0.016 0.000 2.307 204 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.210 204 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.210 204 G C -0.068 174.807 174.900 -0.042 0.000 1.005 204 G CA 0.289 45.389 45.100 -0.001 0.000 0.634 204 G HN 1.475 nan 8.290 nan 0.000 0.496 205 L N 1.997 123.175 121.223 -0.074 0.000 2.331 205 L HA 0.906 5.246 4.340 -0.000 0.000 0.275 205 L C -0.346 176.441 176.870 -0.138 0.000 1.022 205 L CA -0.072 54.692 54.840 -0.125 0.000 0.812 205 L CB 2.292 44.281 42.059 -0.117 0.000 1.257 205 L HN 0.153 nan 8.230 nan 0.000 0.435 206 T N 4.913 119.361 114.554 -0.177 0.000 2.952 206 T HA 0.572 4.922 4.350 -0.000 0.000 0.305 206 T C -0.602 173.922 174.700 -0.294 0.000 1.064 206 T CA -0.268 61.724 62.100 -0.180 0.000 1.008 206 T CB 1.155 69.949 68.868 -0.123 0.000 1.078 206 T HN 0.405 nan 8.240 nan 0.000 0.459 207 I N 2.713 123.078 120.570 -0.342 0.000 2.377 207 I HA 0.619 4.789 4.170 -0.000 0.000 0.293 207 I C -0.615 175.294 176.117 -0.347 0.000 0.987 207 I CA -1.001 59.960 61.300 -0.564 0.000 1.185 207 I CB 1.695 39.234 38.000 -0.768 0.000 1.341 207 I HN 0.274 nan 8.210 nan 0.000 0.455 208 V N 7.142 126.833 119.914 -0.373 0.000 2.656 208 V HA 0.498 4.618 4.120 -0.000 0.000 0.307 208 V C -0.321 175.626 176.094 -0.245 0.000 1.051 208 V CA -0.559 61.603 62.300 -0.231 0.000 0.893 208 V CB 2.348 34.026 31.823 -0.243 0.000 0.999 208 V HN 0.468 nan 8.190 nan 0.000 0.426 209 I N 4.354 124.831 120.570 -0.156 0.000 2.411 209 I HA 0.530 4.700 4.170 -0.000 0.000 0.284 209 I C -0.704 175.399 176.117 -0.023 0.000 1.012 209 I CA -0.650 60.606 61.300 -0.072 0.000 1.119 209 I CB 1.821 39.781 38.000 -0.066 0.000 1.261 209 I HN 0.363 nan 8.210 nan 0.000 0.448 210 V N 5.053 124.937 119.914 -0.049 0.000 2.581 210 V HA 0.498 4.618 4.120 -0.000 0.000 0.303 210 V C 0.155 176.217 176.094 -0.054 0.000 1.041 210 V CA -0.960 61.288 62.300 -0.087 0.000 0.907 210 V CB 1.853 33.499 31.823 -0.295 0.000 0.994 210 V HN 0.666 nan 8.190 nan 0.000 0.442 211 R N 2.181 122.585 120.500 -0.160 0.000 2.298 211 R HA 0.163 4.503 4.340 -0.000 0.000 0.310 211 R C 1.621 177.764 176.300 -0.262 0.000 1.068 211 R CA -0.060 55.732 56.100 -0.513 0.000 0.957 211 R CB 0.822 30.841 30.300 -0.469 0.000 1.003 211 R HN 1.008 nan 8.270 nan 0.000 0.454 212 E N 3.486 123.535 120.200 -0.252 0.000 2.147 212 E HA -0.306 4.044 4.350 -0.000 0.000 0.199 212 E C 0.383 176.936 176.600 -0.077 0.000 1.005 212 E CA 1.898 58.224 56.400 -0.123 0.000 0.810 212 E CB -0.169 29.474 29.700 -0.095 0.000 0.736 212 E HN 0.747 nan 8.360 nan 0.000 0.460 213 D N 1.202 121.549 120.400 -0.089 0.000 2.371 213 D HA -0.129 4.510 4.640 -0.000 0.000 0.221 213 D C 1.867 178.156 176.300 -0.019 0.000 0.986 213 D CA 0.524 54.497 54.000 -0.045 0.000 0.899 213 D CB -0.121 40.652 40.800 -0.045 0.000 0.902 213 D HN 0.368 nan 8.370 nan 0.000 0.530 214 L N -0.019 121.193 121.223 -0.020 0.000 2.509 214 L HA 0.177 4.517 4.340 -0.000 0.000 0.222 214 L C 1.182 178.080 176.870 0.047 0.000 1.123 214 L CA -0.044 54.808 54.840 0.021 0.000 0.856 214 L CB -0.053 42.023 42.059 0.028 0.000 0.985 214 L HN -0.075 nan 8.230 nan 0.000 0.456 215 L N -0.477 120.766 121.223 0.033 0.000 2.466 215 L HA 0.353 4.693 4.340 -0.000 0.000 0.257 215 L C 1.371 178.261 176.870 0.033 0.000 1.189 215 L CA 0.312 55.183 54.840 0.052 0.000 0.813 215 L CB 0.239 42.322 42.059 0.039 0.000 1.118 215 L HN 0.225 nan 8.230 nan 0.000 0.471 216 G N 0.350 109.167 108.800 0.028 0.000 2.143 216 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.249 216 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.249 216 G C 0.712 175.617 174.900 0.009 0.000 0.981 216 G CA 0.353 45.461 45.100 0.014 0.000 0.665 216 G HN 0.716 nan 8.290 nan 0.000 0.528 217 K N -0.118 120.289 120.400 0.011 0.000 2.380 217 K HA 0.546 4.865 4.320 -0.000 0.000 0.198 217 K C 1.496 178.088 176.600 -0.013 0.000 1.070 217 K CA 0.337 56.629 56.287 0.008 0.000 1.040 217 K CB 0.743 33.258 32.500 0.025 0.000 0.903 217 K HN 0.699 nan 8.250 nan 0.000 0.549 218 A N 2.842 125.639 122.820 -0.038 0.000 2.616 218 A HA -0.128 4.192 4.320 -0.000 0.000 0.234 218 A C 0.304 177.846 177.584 -0.069 0.000 1.024 218 A CA 0.178 52.164 52.037 -0.084 0.000 0.758 218 A CB -0.178 18.751 19.000 -0.118 0.000 0.939 218 A HN 0.294 nan 8.150 nan 0.000 0.510 219 N N 1.501 120.151 118.700 -0.084 0.000 2.479 219 N HA -0.003 4.737 4.740 -0.000 0.000 0.257 219 N C 1.099 176.576 175.510 -0.056 0.000 1.232 219 N CA 0.062 53.079 53.050 -0.056 0.000 0.920 219 N CB 0.467 38.916 38.487 -0.063 0.000 1.105 219 N HN 0.646 nan 8.380 nan 0.000 0.444 220 I N 2.392 122.944 120.570 -0.030 0.000 2.454 220 I HA -0.217 3.953 4.170 -0.000 0.000 0.254 220 I C 1.659 177.759 176.117 -0.027 0.000 1.156 220 I CA 1.123 62.407 61.300 -0.026 0.000 1.433 220 I CB -0.047 37.947 38.000 -0.010 0.000 1.082 220 I HN 0.676 nan 8.210 nan 0.000 0.432 221 A N -0.322 122.487 122.820 -0.020 0.000 2.119 221 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 221 A C 1.468 179.031 177.584 -0.035 0.000 1.153 221 A CA 0.305 52.338 52.037 -0.007 0.000 0.692 221 A CB -0.966 18.054 19.000 0.033 0.000 0.799 221 A HN 0.575 nan 8.150 nan 0.000 0.458 222 C N 2.152 121.401 119.300 -0.085 0.000 2.638 222 C HA 0.374 4.834 4.460 -0.000 0.000 0.410 222 C C -2.258 172.668 174.990 -0.106 0.000 1.404 222 C CA -1.953 56.986 59.018 -0.132 0.000 1.651 222 C CB -0.650 26.973 27.740 -0.195 0.000 2.495 222 C HN 0.362 nan 8.230 nan 0.000 0.606 223 P HA 0.083 nan 4.420 nan 0.000 0.265 223 P C 0.702 177.938 177.300 -0.106 0.000 1.193 223 P CA 0.415 63.478 63.100 -0.062 0.000 0.765 223 P CB 0.658 32.335 31.700 -0.039 0.000 0.823 224 S N 2.628 118.259 115.700 -0.116 0.000 2.387 224 S HA -0.201 4.269 4.470 -0.000 0.000 0.230 224 S C 1.687 176.084 174.600 -0.338 0.000 1.035 224 S CA 1.580 59.609 58.200 -0.285 0.000 1.014 224 S CB -1.022 61.954 63.200 -0.373 0.000 0.836 224 S HN 0.653 nan 8.310 nan 0.000 0.466 225 I N -1.346 119.167 120.570 -0.095 0.000 2.916 225 I HA -0.006 4.164 4.170 -0.000 0.000 0.267 225 I C 1.461 177.578 176.117 -0.001 0.000 1.263 225 I CA 1.314 62.635 61.300 0.034 0.000 1.471 225 I CB -0.317 37.753 38.000 0.116 0.000 1.089 225 I HN 0.171 nan 8.210 nan 0.000 0.468 226 L N 0.067 121.240 121.223 -0.083 0.000 2.638 226 L HA 0.239 4.579 4.340 -0.000 0.000 0.232 226 L C 0.614 177.353 176.870 -0.218 0.000 1.099 226 L CA -0.079 54.690 54.840 -0.119 0.000 0.883 226 L CB -0.149 41.819 42.059 -0.152 0.000 1.136 226 L HN 0.173 nan 8.230 nan 0.000 0.492 227 D N 0.005 120.278 120.400 -0.212 0.000 2.363 227 D HA -0.101 4.539 4.640 -0.000 0.000 0.263 227 D C 0.776 177.028 176.300 -0.079 0.000 1.258 227 D CA 0.241 54.109 54.000 -0.220 0.000 0.907 227 D CB 0.802 41.477 40.800 -0.210 0.000 1.107 227 D HN 0.020 nan 8.370 nan 0.000 0.495 228 Y N 2.074 122.321 120.300 -0.089 0.000 2.165 228 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 228 Y C 2.623 178.495 175.900 -0.048 0.000 1.155 228 Y CA 0.797 58.859 58.100 -0.062 0.000 1.164 228 Y CB -0.879 37.548 38.460 -0.055 0.000 0.978 228 Y HN 0.383 nan 8.280 nan 0.000 0.513 229 S N 0.066 115.831 115.700 0.110 0.000 2.356 229 S HA -0.149 4.321 4.470 -0.000 0.000 0.223 229 S C 2.069 176.680 174.600 0.018 0.000 1.032 229 S CA 1.343 59.572 58.200 0.049 0.000 1.005 229 S CB -0.421 62.789 63.200 0.017 0.000 0.867 229 S HN 0.269 nan 8.310 nan 0.000 0.449 230 I N 1.828 122.370 120.570 -0.047 0.000 2.179 230 I HA -0.122 4.048 4.170 -0.000 0.000 0.242 230 I C 2.272 178.375 176.117 -0.023 0.000 1.088 230 I CA 1.252 62.483 61.300 -0.116 0.000 1.357 230 I CB -1.367 36.406 38.000 -0.379 0.000 1.051 230 I HN 0.270 nan 8.210 nan 0.000 0.409 231 L N 0.585 121.817 121.223 0.015 0.000 2.046 231 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 231 L C 2.382 179.333 176.870 0.135 0.000 1.077 231 L CA 1.644 56.551 54.840 0.112 0.000 0.747 231 L CB -0.726 41.409 42.059 0.127 0.000 0.896 231 L HN 0.323 nan 8.230 nan 0.000 0.432 232 N N 0.056 118.818 118.700 0.103 0.000 2.106 232 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 232 N C 1.514 177.087 175.510 0.104 0.000 1.029 232 N CA 1.554 54.662 53.050 0.097 0.000 0.848 232 N CB -0.071 38.456 38.487 0.066 0.000 1.007 232 N HN 0.162 nan 8.380 nan 0.000 0.423 233 D N -0.186 120.269 120.400 0.092 0.000 2.221 233 D HA -0.091 4.549 4.640 -0.000 0.000 0.204 233 D C 0.613 176.989 176.300 0.127 0.000 0.982 233 D CA 0.863 54.920 54.000 0.095 0.000 0.857 233 D CB -0.279 40.568 40.800 0.079 0.000 0.934 233 D HN 0.469 nan 8.370 nan 0.000 0.475 234 N N -0.288 118.513 118.700 0.168 0.000 2.230 234 N HA 0.106 4.846 4.740 -0.000 0.000 0.202 234 N C 0.758 176.399 175.510 0.219 0.000 1.119 234 N CA 0.302 53.478 53.050 0.210 0.000 0.851 234 N CB 1.399 40.069 38.487 0.305 0.000 0.990 234 N HN 0.063 nan 8.380 nan 0.000 0.497 235 G N 1.639 110.559 108.800 0.201 0.000 2.323 235 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.292 235 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.292 235 G C 0.439 175.537 174.900 0.329 0.000 1.040 235 G CA 0.665 45.903 45.100 0.230 0.000 0.942 235 G HN 0.187 nan 8.290 nan 0.000 0.506 236 S N -2.239 113.649 115.700 0.313 0.000 3.476 236 S HA -0.249 4.221 4.470 -0.000 0.000 0.309 236 S C 1.068 175.919 174.600 0.418 0.000 1.222 236 S CA 1.749 60.153 58.200 0.340 0.000 0.922 236 S CB -1.128 62.288 63.200 0.361 0.000 1.023 236 S HN 0.908 nan 8.310 nan 0.000 0.591 237 M N -0.259 119.574 119.600 0.389 0.000 3.004 237 M HA 0.285 4.765 4.480 -0.000 0.000 0.365 237 M C 0.854 177.358 176.300 0.340 0.000 1.317 237 M CA -0.130 55.401 55.300 0.386 0.000 0.821 237 M CB 0.100 32.923 32.600 0.371 0.000 1.387 237 M HN 0.312 nan 8.290 nan 0.000 0.501 238 F N 2.182 122.249 119.950 0.195 0.000 2.146 238 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 238 F C 1.093 176.981 175.800 0.147 0.000 1.096 238 F CA 1.165 59.255 58.000 0.150 0.000 1.275 238 F CB 0.302 39.375 39.000 0.122 0.000 1.008 238 F HN 0.364 nan 8.300 nan 0.000 0.480 239 N N -1.188 117.544 118.700 0.053 0.000 2.761 239 N HA 0.139 4.879 4.740 -0.000 0.000 0.283 239 N C -1.090 174.396 175.510 -0.040 0.000 1.377 239 N CA -0.429 52.577 53.050 -0.073 0.000 0.791 239 N CB 0.535 38.970 38.487 -0.087 0.000 1.540 239 N HN -0.134 nan 8.380 nan 0.000 0.539 240 T N 2.262 116.695 114.554 -0.201 0.000 2.831 240 T HA 0.203 4.552 4.350 -0.000 0.000 0.291 240 T C -2.010 172.631 174.700 -0.099 0.000 0.981 240 T CA -0.185 61.606 62.100 -0.513 0.000 1.174 240 T CB 0.243 68.908 68.868 -0.339 0.000 0.929 240 T HN 0.473 nan 8.240 nan 0.000 0.532 241 P HA 0.404 nan 4.420 nan 0.000 0.287 241 P C -2.934 174.368 177.300 0.005 0.000 1.296 241 P CA -2.418 60.697 63.100 0.026 0.000 0.811 241 P CB 0.248 32.114 31.700 0.277 0.000 1.211 242 P HA 0.082 nan 4.420 nan 0.000 0.252 242 P C 1.261 178.643 177.300 0.136 0.000 1.727 242 P CA 0.175 63.297 63.100 0.038 0.000 1.134 242 P CB -0.567 31.127 31.700 -0.010 0.000 1.876 243 T N -0.449 114.121 114.554 0.027 0.000 2.699 243 T HA -0.278 4.072 4.350 -0.000 0.000 0.268 243 T C 1.545 176.342 174.700 0.163 0.000 1.036 243 T CA 1.115 63.172 62.100 -0.073 0.000 1.147 243 T CB -1.168 67.350 68.868 -0.583 0.000 0.862 243 T HN 0.120 nan 8.240 nan 0.000 0.446 244 F N 2.684 122.629 119.950 -0.009 0.000 2.146 244 F HA 0.242 4.769 4.527 -0.000 0.000 0.298 244 F C 2.706 178.603 175.800 0.162 0.000 1.096 244 F CA 0.537 58.571 58.000 0.057 0.000 1.275 244 F CB -1.007 37.990 39.000 -0.006 0.000 1.008 244 F HN 0.294 nan 8.300 nan 0.000 0.480 245 A N 0.043 122.931 122.820 0.113 0.000 1.877 245 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 245 A C 2.221 179.824 177.584 0.032 0.000 1.186 245 A CA 1.543 53.577 52.037 -0.004 0.000 0.620 245 A CB -1.773 17.244 19.000 0.029 0.000 0.822 245 A HN 0.666 nan 8.150 nan 0.000 0.443 246 W N -0.203 121.077 121.300 -0.033 0.000 2.342 246 W HA -0.218 4.442 4.660 -0.000 0.000 0.297 246 W C 2.101 178.567 176.519 -0.089 0.000 1.213 246 W CA 1.456 58.777 57.345 -0.041 0.000 1.251 246 W CB -1.003 28.489 29.460 0.054 0.000 1.136 246 W HN 0.584 nan 8.180 nan 0.000 0.526 247 Y N 0.333 120.679 120.300 0.076 0.000 2.145 247 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 247 Y C 2.490 178.251 175.900 -0.232 0.000 1.145 247 Y CA 2.415 60.436 58.100 -0.131 0.000 1.148 247 Y CB -0.997 37.322 38.460 -0.235 0.000 0.981 247 Y HN -0.155 nan 8.280 nan 0.000 0.507 248 L N -0.466 120.367 121.223 -0.649 0.000 2.046 248 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 248 L C 2.535 179.088 176.870 -0.528 0.000 1.077 248 L CA 1.658 56.062 54.840 -0.726 0.000 0.747 248 L CB -0.671 41.025 42.059 -0.606 0.000 0.896 248 L HN 0.238 nan 8.230 nan 0.000 0.432 249 S N -0.070 115.375 115.700 -0.425 0.000 2.383 249 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 249 S C 1.980 176.071 174.600 -0.850 0.000 1.030 249 S CA 1.245 59.067 58.200 -0.631 0.000 1.002 249 S CB -0.667 62.276 63.200 -0.428 0.000 0.829 249 S HN 0.642 nan 8.310 nan 0.000 0.467 250 G N 1.755 110.330 108.800 -0.375 0.000 2.418 250 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.217 250 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.217 250 G C 1.315 176.136 174.900 -0.132 0.000 1.158 250 G CA 0.612 45.641 45.100 -0.119 0.000 0.771 250 G HN 0.441 nan 8.290 nan 0.000 0.545 251 L N 0.268 121.319 121.223 -0.287 0.000 2.083 251 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 251 L C 2.996 179.825 176.870 -0.069 0.000 1.083 251 L CA 0.489 55.212 54.840 -0.195 0.000 0.752 251 L CB -0.504 41.342 42.059 -0.354 0.000 0.899 251 L HN 0.107 nan 8.230 nan 0.000 0.433 252 V N -0.543 119.263 119.914 -0.180 0.000 2.307 252 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 252 V C 2.347 178.585 176.094 0.240 0.000 1.045 252 V CA 1.690 63.976 62.300 -0.023 0.000 1.024 252 V CB -0.658 31.043 31.823 -0.202 0.000 0.651 252 V HN 0.192 nan 8.190 nan 0.000 0.449 253 F N 0.860 120.908 119.950 0.162 0.000 2.161 253 F HA -0.128 4.399 4.527 -0.000 0.000 0.300 253 F C 2.312 178.189 175.800 0.128 0.000 1.089 253 F CA 1.044 59.142 58.000 0.163 0.000 1.282 253 F CB -0.924 38.181 39.000 0.175 0.000 1.010 253 F HN 0.155 nan 8.300 nan 0.000 0.485 254 K N -1.353 119.227 120.400 0.300 0.000 2.062 254 K HA -0.213 4.107 4.320 -0.000 0.000 0.205 254 K C 2.044 178.755 176.600 0.185 0.000 1.051 254 K CA 1.440 57.844 56.287 0.196 0.000 0.941 254 K CB -0.693 31.896 32.500 0.149 0.000 0.719 254 K HN 0.343 nan 8.250 nan 0.000 0.440 255 W N 2.195 123.522 121.300 0.045 0.000 2.342 255 W HA -0.175 4.485 4.660 -0.000 0.000 0.297 255 W C 1.442 177.987 176.519 0.044 0.000 1.213 255 W CA 1.232 58.594 57.345 0.029 0.000 1.251 255 W CB -0.254 29.209 29.460 0.004 0.000 1.136 255 W HN -0.065 nan 8.180 nan 0.000 0.526 256 L N 0.637 121.851 121.223 -0.015 0.000 2.005 256 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 256 L C 2.630 179.384 176.870 -0.195 0.000 1.072 256 L CA 1.844 56.555 54.840 -0.214 0.000 0.744 256 L CB -0.825 41.273 42.059 0.066 0.000 0.895 256 L HN -0.127 nan 8.230 nan 0.000 0.433 257 K N -0.058 120.305 120.400 -0.062 0.000 2.103 257 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 257 K C 2.114 178.656 176.600 -0.098 0.000 1.048 257 K CA 1.367 57.616 56.287 -0.063 0.000 0.930 257 K CB -0.296 32.198 32.500 -0.009 0.000 0.716 257 K HN 0.297 nan 8.250 nan 0.000 0.444 258 A N 1.491 124.245 122.820 -0.110 0.000 2.019 258 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 258 A C 1.308 178.780 177.584 -0.187 0.000 1.164 258 A CA 1.393 53.361 52.037 -0.114 0.000 0.644 258 A CB -0.376 18.581 19.000 -0.070 0.000 0.805 258 A HN 0.379 nan 8.150 nan 0.000 0.449 259 N N -1.550 116.956 118.700 -0.323 0.000 2.251 259 N HA 0.336 5.075 4.740 -0.000 0.000 0.217 259 N C 0.682 176.050 175.510 -0.237 0.000 1.124 259 N CA 0.339 53.185 53.050 -0.341 0.000 0.843 259 N CB 0.531 38.645 38.487 -0.621 0.000 1.024 259 N HN 0.543 nan 8.380 nan 0.000 0.501 260 G N 0.351 109.046 108.800 -0.175 0.000 2.168 260 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.197 260 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.197 260 G C 0.494 175.326 174.900 -0.113 0.000 0.997 260 G CA -0.265 44.761 45.100 -0.124 0.000 0.658 260 G HN 0.658 nan 8.290 nan 0.000 0.513 261 G N -1.644 107.077 108.800 -0.131 0.000 2.750 261 G HA2 0.005 3.965 3.960 -0.000 0.000 0.228 261 G HA3 0.005 3.965 3.960 -0.000 0.000 0.228 261 G C 0.994 175.838 174.900 -0.094 0.000 1.367 261 G CA 0.365 45.403 45.100 -0.104 0.000 0.871 261 G HN 1.276 nan 8.290 nan 0.000 0.560 262 V N 0.834 120.701 119.914 -0.078 0.000 2.720 262 V HA -0.014 4.106 4.120 -0.000 0.000 0.256 262 V C 3.215 179.283 176.094 -0.044 0.000 1.082 262 V CA 3.185 65.452 62.300 -0.056 0.000 1.101 262 V CB -1.072 30.707 31.823 -0.073 0.000 0.693 262 V HN 1.522 nan 8.190 nan 0.000 0.479 263 A N -0.104 122.685 122.820 -0.052 0.000 1.929 263 A HA -0.176 4.143 4.320 -0.000 0.000 0.216 263 A C 2.209 179.772 177.584 -0.036 0.000 1.176 263 A CA 1.744 53.757 52.037 -0.040 0.000 0.628 263 A CB -0.317 18.657 19.000 -0.043 0.000 0.816 263 A HN 0.506 nan 8.150 nan 0.000 0.444 264 E N -1.073 119.097 120.200 -0.051 0.000 2.112 264 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 264 E C 1.820 178.395 176.600 -0.041 0.000 0.979 264 E CA 1.091 57.460 56.400 -0.052 0.000 0.814 264 E CB -0.266 29.387 29.700 -0.079 0.000 0.762 264 E HN 0.385 nan 8.360 nan 0.000 0.460 265 M N 0.803 120.375 119.600 -0.045 0.000 2.117 265 M HA -0.107 4.373 4.480 -0.000 0.000 0.262 265 M C 1.566 177.876 176.300 0.016 0.000 1.065 265 M CA 1.812 57.104 55.300 -0.013 0.000 1.114 265 M CB -0.511 32.088 32.600 -0.002 0.000 1.361 265 M HN 0.121 nan 8.290 nan 0.000 0.408 266 D N -0.328 120.078 120.400 0.011 0.000 2.123 266 D HA -0.224 4.416 4.640 -0.000 0.000 0.196 266 D C 1.983 178.295 176.300 0.021 0.000 0.992 266 D CA 1.505 55.519 54.000 0.022 0.000 0.833 266 D CB -0.170 40.638 40.800 0.013 0.000 0.954 266 D HN 0.379 nan 8.370 nan 0.000 0.455 267 K N -0.098 120.307 120.400 0.008 0.000 2.057 267 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 267 K C 2.245 178.854 176.600 0.014 0.000 1.049 267 K CA 1.106 57.398 56.287 0.007 0.000 0.931 267 K CB -0.148 32.349 32.500 -0.004 0.000 0.714 267 K HN 0.265 nan 8.250 nan 0.000 0.440 268 I N 1.202 121.781 120.570 0.015 0.000 2.333 268 I HA -0.222 3.947 4.170 -0.000 0.000 0.246 268 I C 1.834 177.971 176.117 0.034 0.000 1.106 268 I CA 0.637 61.950 61.300 0.023 0.000 1.411 268 I CB -0.371 37.644 38.000 0.025 0.000 1.082 268 I HN 0.171 nan 8.210 nan 0.000 0.420 269 N N 0.741 119.468 118.700 0.045 0.000 2.205 269 N HA -0.244 4.496 4.740 -0.000 0.000 0.186 269 N C 1.825 177.367 175.510 0.054 0.000 1.015 269 N CA 1.196 54.280 53.050 0.056 0.000 0.862 269 N CB -0.293 38.236 38.487 0.071 0.000 0.986 269 N HN 0.342 nan 8.380 nan 0.000 0.429 270 Q N 1.431 121.259 119.800 0.048 0.000 2.079 270 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 270 Q C 1.741 177.769 176.000 0.047 0.000 0.974 270 Q CA 1.547 57.380 55.803 0.050 0.000 0.840 270 Q CB -0.246 28.515 28.738 0.038 0.000 0.898 270 Q HN 0.605 nan 8.270 nan 0.000 0.430 271 Q N -1.085 118.735 119.800 0.034 0.000 2.435 271 Q HA -0.015 4.324 4.340 -0.000 0.000 0.207 271 Q C 1.478 177.490 176.000 0.021 0.000 0.956 271 Q CA 0.764 56.583 55.803 0.027 0.000 0.917 271 Q CB 0.039 28.789 28.738 0.019 0.000 0.997 271 Q HN 0.220 nan 8.270 nan 0.000 0.497 272 K N 0.900 121.312 120.400 0.021 0.000 2.098 272 K HA 0.086 4.406 4.320 -0.000 0.000 0.203 272 K C 2.166 178.762 176.600 -0.007 0.000 1.051 272 K CA 0.932 57.220 56.287 0.002 0.000 0.957 272 K CB -0.018 32.486 32.500 0.007 0.000 0.738 272 K HN 0.242 nan 8.250 nan 0.000 0.447 273 A N 1.681 124.519 122.820 0.031 0.000 1.898 273 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 273 A C 1.878 179.542 177.584 0.134 0.000 1.181 273 A CA 1.395 53.476 52.037 0.073 0.000 0.620 273 A CB -0.345 18.759 19.000 0.174 0.000 0.819 273 A HN 0.240 nan 8.150 nan 0.000 0.442 274 E N -0.676 119.591 120.200 0.112 0.000 2.077 274 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 274 E C 1.963 178.602 176.600 0.065 0.000 0.989 274 E CA 1.185 57.649 56.400 0.106 0.000 0.800 274 E CB -0.277 29.463 29.700 0.066 0.000 0.746 274 E HN 0.498 nan 8.360 nan 0.000 0.452 275 L N 1.115 122.352 121.223 0.023 0.000 1.989 275 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 275 L C 2.232 179.078 176.870 -0.040 0.000 1.071 275 L CA 1.476 56.312 54.840 -0.005 0.000 0.749 275 L CB -0.633 41.415 42.059 -0.018 0.000 0.890 275 L HN 0.123 nan 8.230 nan 0.000 0.431 276 L N -1.251 119.914 121.223 -0.097 0.000 1.994 276 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 276 L C 2.342 179.092 176.870 -0.200 0.000 1.071 276 L CA 1.882 56.595 54.840 -0.213 0.000 0.745 276 L CB -1.144 40.718 42.059 -0.329 0.000 0.892 276 L HN 0.334 nan 8.230 nan 0.000 0.431 277 Y N 0.046 120.304 120.300 -0.070 0.000 2.403 277 Y HA -0.060 4.490 4.550 -0.000 0.000 0.291 277 Y C 2.432 178.307 175.900 -0.041 0.000 1.143 277 Y CA 1.074 59.141 58.100 -0.055 0.000 1.257 277 Y CB -1.137 37.309 38.460 -0.023 0.000 0.984 277 Y HN 0.280 nan 8.280 nan 0.000 0.550 278 G N -1.050 107.812 108.800 0.103 0.000 2.394 278 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.215 278 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.215 278 G C 1.850 176.772 174.900 0.037 0.000 1.165 278 G CA 1.034 46.172 45.100 0.063 0.000 0.784 278 G HN 0.272 nan 8.290 nan 0.000 0.535 279 V N 1.142 121.055 119.914 -0.002 0.000 2.358 279 V HA -0.121 3.999 4.120 -0.000 0.000 0.246 279 V C 2.789 178.894 176.094 0.017 0.000 1.047 279 V CA 1.456 63.751 62.300 -0.007 0.000 1.035 279 V CB -0.304 31.477 31.823 -0.070 0.000 0.658 279 V HN 0.390 nan 8.190 nan 0.000 0.452 280 I N -0.081 120.469 120.570 -0.034 0.000 2.252 280 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 280 I C 2.200 178.368 176.117 0.085 0.000 1.102 280 I CA 1.494 62.799 61.300 0.008 0.000 1.385 280 I CB -0.454 37.517 38.000 -0.049 0.000 1.064 280 I HN 0.308 nan 8.210 nan 0.000 0.414 281 D N 0.759 121.209 120.400 0.084 0.000 2.149 281 D HA -0.116 4.523 4.640 -0.000 0.000 0.201 281 D C 1.738 178.076 176.300 0.064 0.000 0.972 281 D CA 1.015 55.059 54.000 0.073 0.000 0.835 281 D CB -0.385 40.453 40.800 0.064 0.000 0.966 281 D HN 0.252 nan 8.370 nan 0.000 0.476 282 N N 0.059 118.797 118.700 0.063 0.000 2.515 282 N HA -0.049 4.691 4.740 -0.000 0.000 0.185 282 N C 0.369 175.920 175.510 0.069 0.000 1.109 282 N CA 0.187 53.271 53.050 0.057 0.000 0.903 282 N CB 0.299 38.815 38.487 0.048 0.000 0.969 282 N HN -0.014 nan 8.380 nan 0.000 0.450 283 S N -0.428 115.330 115.700 0.096 0.000 2.549 283 S HA 0.248 4.718 4.470 -0.000 0.000 0.297 283 S C 0.425 175.079 174.600 0.091 0.000 1.115 283 S CA -0.699 57.569 58.200 0.112 0.000 1.059 283 S CB 1.664 64.987 63.200 0.205 0.000 1.046 283 S HN -0.039 nan 8.310 nan 0.000 0.506 284 D N 1.932 122.377 120.400 0.076 0.000 2.301 284 D HA 0.032 4.672 4.640 -0.000 0.000 0.206 284 D C 1.222 177.571 176.300 0.082 0.000 0.979 284 D CA 0.507 54.548 54.000 0.068 0.000 0.874 284 D CB 0.007 40.840 40.800 0.055 0.000 0.968 284 D HN 0.579 nan 8.370 nan 0.000 0.510 285 F N 1.123 120.971 119.950 -0.170 0.000 2.146 285 F HA -0.086 4.440 4.527 -0.000 0.000 0.298 285 F C 0.240 175.820 175.800 -0.368 0.000 1.096 285 F CA 0.831 58.629 58.000 -0.335 0.000 1.275 285 F CB -0.170 38.494 39.000 -0.559 0.000 1.008 285 F HN -0.201 nan 8.300 nan 0.000 0.480 286 Y N 0.475 120.730 120.300 -0.074 0.000 2.419 286 Y HA 0.554 5.104 4.550 -0.000 0.000 0.328 286 Y C -0.194 175.676 175.900 -0.050 0.000 1.162 286 Y CA -1.235 56.774 58.100 -0.152 0.000 1.174 286 Y CB 1.032 39.386 38.460 -0.176 0.000 1.228 286 Y HN -0.075 nan 8.280 nan 0.000 0.473 287 R N 0.939 121.537 120.500 0.163 0.000 2.536 287 R HA 0.399 4.739 4.340 -0.000 0.000 0.269 287 R C -1.985 174.403 176.300 0.147 0.000 1.113 287 R CA -0.850 55.322 56.100 0.120 0.000 0.948 287 R CB 1.139 31.478 30.300 0.064 0.000 1.237 287 R HN 0.607 nan 8.270 nan 0.000 0.441 288 N N 2.329 121.117 118.700 0.148 0.000 2.362 288 N HA 0.134 4.874 4.740 -0.000 0.000 0.298 288 N C -1.064 174.507 175.510 0.103 0.000 1.048 288 N CA -0.498 52.651 53.050 0.166 0.000 0.858 288 N CB 1.812 40.453 38.487 0.257 0.000 1.218 288 N HN 0.842 nan 8.380 nan 0.000 0.488 289 D N 2.527 122.977 120.400 0.082 0.000 3.035 289 D HA 0.152 4.792 4.640 -0.000 0.000 0.290 289 D C -0.633 175.691 176.300 0.041 0.000 1.360 289 D CA -0.263 53.767 54.000 0.051 0.000 0.862 289 D CB -0.011 40.813 40.800 0.040 0.000 1.078 289 D HN 0.046 nan 8.370 nan 0.000 0.487 290 V N 0.432 120.367 119.914 0.035 0.000 2.555 290 V HA 0.660 4.780 4.120 -0.000 0.000 0.302 290 V C 0.644 176.722 176.094 -0.027 0.000 1.038 290 V CA -1.382 60.927 62.300 0.015 0.000 0.887 290 V CB 1.563 33.405 31.823 0.032 0.000 0.991 290 V HN 0.453 nan 8.190 nan 0.000 0.434 291 A N 4.068 126.878 122.820 -0.016 0.000 2.531 291 A HA 0.226 4.545 4.320 -0.000 0.000 0.236 291 A C 1.435 178.980 177.584 -0.066 0.000 1.062 291 A CA -0.027 51.993 52.037 -0.028 0.000 0.760 291 A CB 0.091 19.090 19.000 -0.002 0.000 0.995 291 A HN 0.882 nan 8.150 nan 0.000 0.501 292 K N 1.633 121.983 120.400 -0.082 0.000 2.113 292 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 292 K C 1.920 178.472 176.600 -0.079 0.000 1.047 292 K CA 1.968 58.186 56.287 -0.116 0.000 0.928 292 K CB -0.122 32.328 32.500 -0.085 0.000 0.716 292 K HN 0.787 nan 8.250 nan 0.000 0.446 293 R N 1.066 121.543 120.500 -0.038 0.000 2.193 293 R HA -0.084 4.256 4.340 -0.000 0.000 0.229 293 R C 0.388 176.690 176.300 0.003 0.000 1.110 293 R CA 1.319 57.411 56.100 -0.013 0.000 0.988 293 R CB 0.045 30.346 30.300 0.002 0.000 0.871 293 R HN 0.257 nan 8.270 nan 0.000 0.458 294 N N -0.575 118.124 118.700 -0.001 0.000 2.238 294 N HA 0.121 4.861 4.740 -0.000 0.000 0.235 294 N C -0.920 174.600 175.510 0.015 0.000 1.209 294 N CA -0.290 52.778 53.050 0.029 0.000 0.879 294 N CB 0.906 39.427 38.487 0.057 0.000 1.136 294 N HN -0.103 nan 8.380 nan 0.000 0.517 295 R N 1.156 121.627 120.500 -0.049 0.000 2.296 295 R HA 0.176 4.516 4.340 -0.000 0.000 0.323 295 R C 0.002 176.334 176.300 0.052 0.000 1.067 295 R CA -0.044 56.008 56.100 -0.079 0.000 0.946 295 R CB 0.763 30.808 30.300 -0.425 0.000 0.991 295 R HN 0.053 nan 8.270 nan 0.000 0.448 296 S N 2.054 117.842 115.700 0.146 0.000 2.562 296 S HA 0.054 4.524 4.470 -0.000 0.000 0.281 296 S C 1.052 175.798 174.600 0.243 0.000 1.333 296 S CA -0.224 58.076 58.200 0.168 0.000 1.052 296 S CB 0.608 63.901 63.200 0.155 0.000 0.884 296 S HN 0.588 nan 8.310 nan 0.000 0.506 297 R N 2.963 123.569 120.500 0.178 0.000 2.312 297 R HA 0.160 4.500 4.340 -0.000 0.000 0.205 297 R C 1.268 177.615 176.300 0.079 0.000 0.904 297 R CA 0.141 56.340 56.100 0.165 0.000 1.052 297 R CB 0.012 30.391 30.300 0.132 0.000 1.014 297 R HN 0.566 nan 8.270 nan 0.000 0.503 298 M N 0.058 119.698 119.600 0.067 0.000 2.557 298 M HA 0.091 4.571 4.480 -0.000 0.000 0.262 298 M C -0.071 176.135 176.300 -0.157 0.000 1.168 298 M CA 1.102 56.385 55.300 -0.028 0.000 1.194 298 M CB -0.577 32.094 32.600 0.118 0.000 1.311 298 M HN -0.068 nan 8.290 nan 0.000 0.489 299 N N 0.104 118.794 118.700 -0.017 0.000 2.407 299 N HA 0.444 5.184 4.740 -0.000 0.000 0.277 299 N C -1.265 174.283 175.510 0.063 0.000 0.995 299 N CA -0.241 52.808 53.050 -0.002 0.000 0.903 299 N CB 2.560 41.092 38.487 0.075 0.000 1.218 299 N HN -0.184 nan 8.380 nan 0.000 0.487 300 V N 3.541 123.473 119.914 0.031 0.000 2.305 300 V HA 0.440 4.560 4.120 -0.000 0.000 0.275 300 V C -2.162 174.018 176.094 0.144 0.000 1.020 300 V CA -1.442 60.885 62.300 0.045 0.000 0.811 300 V CB 1.112 32.792 31.823 -0.237 0.000 1.031 300 V HN 0.619 nan 8.190 nan 0.000 0.439 301 P HA 0.587 nan 4.420 nan 0.000 0.288 301 P C -1.187 176.246 177.300 0.220 0.000 1.267 301 P CA -0.312 62.856 63.100 0.113 0.000 0.815 301 P CB 1.511 33.254 31.700 0.071 0.000 0.989 302 F N -0.696 119.229 119.950 -0.041 0.000 2.628 302 F HA 0.488 5.015 4.527 -0.000 0.000 0.309 302 F C -0.979 174.767 175.800 -0.091 0.000 1.108 302 F CA -1.123 56.843 58.000 -0.057 0.000 0.971 302 F CB 1.168 40.112 39.000 -0.094 0.000 1.279 302 F HN 0.073 nan 8.300 nan 0.000 0.441 303 Q N 3.443 123.258 119.800 0.024 0.000 2.226 303 Q HA 0.573 4.912 4.340 -0.000 0.000 0.256 303 Q C -0.592 175.356 176.000 -0.086 0.000 0.962 303 Q CA -0.855 54.894 55.803 -0.090 0.000 0.887 303 Q CB 2.853 31.561 28.738 -0.051 0.000 1.282 303 Q HN 0.818 nan 8.270 nan 0.000 0.449 304 L N 0.493 121.580 121.223 -0.226 0.000 2.399 304 L HA 0.330 4.670 4.340 -0.000 0.000 0.265 304 L C 1.298 177.969 176.870 -0.332 0.000 1.089 304 L CA -0.374 54.191 54.840 -0.458 0.000 0.802 304 L CB 0.835 42.577 42.059 -0.529 0.000 1.180 304 L HN 0.784 nan 8.230 nan 0.000 0.454 305 A N 0.750 123.311 122.820 -0.430 0.000 1.930 305 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 305 A C 0.680 178.279 177.584 0.024 0.000 1.175 305 A CA 1.271 53.259 52.037 -0.082 0.000 0.627 305 A CB -0.254 18.809 19.000 0.105 0.000 0.815 305 A HN 0.757 nan 8.150 nan 0.000 0.443 306 D N -1.179 119.279 120.400 0.097 0.000 2.464 306 D HA 0.339 4.979 4.640 -0.000 0.000 0.243 306 D C 1.093 177.443 176.300 0.084 0.000 1.104 306 D CA 0.393 54.476 54.000 0.138 0.000 0.883 306 D CB 1.033 41.983 40.800 0.250 0.000 1.050 306 D HN 0.143 nan 8.370 nan 0.000 0.524 307 S N 2.185 117.901 115.700 0.027 0.000 2.500 307 S HA -0.150 4.320 4.470 -0.000 0.000 0.239 307 S C 1.905 176.532 174.600 0.044 0.000 0.989 307 S CA 0.634 58.839 58.200 0.009 0.000 0.951 307 S CB -0.121 63.073 63.200 -0.010 0.000 0.759 307 S HN 0.416 nan 8.310 nan 0.000 0.523 308 A N 1.240 124.101 122.820 0.068 0.000 2.121 308 A HA 0.306 4.625 4.320 -0.000 0.000 0.218 308 A C 1.977 179.625 177.584 0.105 0.000 1.154 308 A CA 0.692 52.772 52.037 0.071 0.000 0.679 308 A CB -0.538 18.499 19.000 0.062 0.000 0.795 308 A HN 0.587 nan 8.150 nan 0.000 0.458 309 L N -0.925 120.397 121.223 0.164 0.000 2.607 309 L HA 0.030 4.370 4.340 -0.000 0.000 0.228 309 L C 1.225 178.261 176.870 0.277 0.000 1.123 309 L CA -0.101 54.896 54.840 0.262 0.000 0.890 309 L CB -0.168 42.155 42.059 0.441 0.000 1.103 309 L HN 0.166 nan 8.230 nan 0.000 0.468 310 D N 0.969 121.462 120.400 0.155 0.000 2.126 310 D HA -0.202 4.438 4.640 -0.000 0.000 0.190 310 D C 2.075 178.479 176.300 0.173 0.000 1.001 310 D CA 1.251 55.324 54.000 0.120 0.000 0.841 310 D CB 0.087 40.910 40.800 0.037 0.000 0.949 310 D HN 0.106 nan 8.370 nan 0.000 0.446 311 K N 0.122 120.599 120.400 0.130 0.000 2.032 311 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 311 K C 2.161 178.857 176.600 0.160 0.000 1.048 311 K CA 0.447 56.800 56.287 0.109 0.000 0.927 311 K CB -0.732 31.811 32.500 0.072 0.000 0.712 311 K HN 0.184 nan 8.250 nan 0.000 0.441 312 L N 0.539 121.897 121.223 0.225 0.000 2.141 312 L HA -0.061 4.278 4.340 -0.000 0.000 0.209 312 L C 2.171 179.316 176.870 0.459 0.000 1.094 312 L CA 1.199 56.218 54.840 0.297 0.000 0.763 312 L CB -0.567 41.644 42.059 0.253 0.000 0.908 312 L HN 0.030 nan 8.230 nan 0.000 0.437 313 F N -0.443 119.658 119.950 0.252 0.000 2.134 313 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 313 F C 2.027 177.881 175.800 0.089 0.000 1.097 313 F CA 1.685 59.671 58.000 -0.024 0.000 1.264 313 F CB -0.222 38.659 39.000 -0.199 0.000 1.001 313 F HN 0.041 nan 8.300 nan 0.000 0.479 314 L N -0.290 121.006 121.223 0.122 0.000 2.093 314 L HA -0.160 4.179 4.340 -0.000 0.000 0.208 314 L C 2.351 179.232 176.870 0.019 0.000 1.085 314 L CA 1.431 56.278 54.840 0.010 0.000 0.755 314 L CB -0.696 41.388 42.059 0.042 0.000 0.904 314 L HN 0.135 nan 8.230 nan 0.000 0.435 315 E N 0.029 120.283 120.200 0.089 0.000 2.047 315 E HA -0.204 4.145 4.350 -0.000 0.000 0.191 315 E C 2.128 178.828 176.600 0.166 0.000 0.987 315 E CA 1.080 57.553 56.400 0.122 0.000 0.799 315 E CB 0.037 29.814 29.700 0.128 0.000 0.752 315 E HN 0.461 nan 8.360 nan 0.000 0.449 316 E N 0.355 120.686 120.200 0.218 0.000 2.106 316 E HA -0.147 4.202 4.350 -0.000 0.000 0.192 316 E C 2.273 178.883 176.600 0.017 0.000 0.984 316 E CA 1.302 57.878 56.400 0.293 0.000 0.806 316 E CB 0.008 30.092 29.700 0.641 0.000 0.750 316 E HN 0.186 nan 8.360 nan 0.000 0.458 317 S N 0.601 116.099 115.700 -0.336 0.000 2.383 317 S HA -0.160 4.310 4.470 -0.000 0.000 0.227 317 S C 1.908 176.286 174.600 -0.370 0.000 1.026 317 S CA 0.555 58.182 58.200 -0.955 0.000 0.981 317 S CB -0.487 62.097 63.200 -1.026 0.000 0.818 317 S HN 0.279 nan 8.310 nan 0.000 0.472 318 F N 3.108 122.909 119.950 -0.249 0.000 2.113 318 F HA 0.161 4.688 4.527 -0.000 0.000 0.297 318 F C 2.549 178.314 175.800 -0.058 0.000 1.103 318 F CA 0.830 58.752 58.000 -0.131 0.000 1.248 318 F CB -0.905 37.996 39.000 -0.166 0.000 0.999 318 F HN 0.282 nan 8.300 nan 0.000 0.475 319 A N 0.201 123.003 122.820 -0.029 0.000 2.019 319 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 319 A C 2.210 179.731 177.584 -0.105 0.000 1.164 319 A CA 1.405 53.400 52.037 -0.069 0.000 0.644 319 A CB -1.438 17.602 19.000 0.067 0.000 0.805 319 A HN 0.455 nan 8.150 nan 0.000 0.449 320 A N -1.625 121.124 122.820 -0.117 0.000 2.235 320 A HA 0.405 4.725 4.320 -0.000 0.000 0.208 320 A C 1.674 179.198 177.584 -0.101 0.000 1.172 320 A CA 1.142 53.123 52.037 -0.094 0.000 0.786 320 A CB -0.993 17.904 19.000 -0.172 0.000 0.804 320 A HN 1.898 nan 8.150 nan 0.000 0.479 321 G N -1.075 107.637 108.800 -0.147 0.000 2.149 321 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.235 321 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.235 321 G C -0.146 174.749 174.900 -0.008 0.000 1.018 321 G CA 0.210 45.235 45.100 -0.125 0.000 0.728 321 G HN 0.568 nan 8.290 nan 0.000 0.508 322 L N 1.580 122.857 121.223 0.091 0.000 2.337 322 L HA 0.466 4.806 4.340 -0.000 0.000 0.269 322 L C 0.592 177.708 176.870 0.410 0.000 1.018 322 L CA -0.915 54.077 54.840 0.254 0.000 0.876 322 L CB 0.623 42.661 42.059 -0.034 0.000 1.236 322 L HN 0.247 nan 8.230 nan 0.000 0.436 323 H N 2.324 121.559 119.070 0.274 0.000 2.495 323 H HA 0.407 4.963 4.556 -0.000 0.000 0.350 323 H C 0.902 176.411 175.328 0.301 0.000 1.202 323 H CA -0.369 55.867 56.048 0.313 0.000 1.322 323 H CB 1.638 31.563 29.762 0.272 0.000 1.544 323 H HN 0.757 nan 8.280 nan 0.000 0.565 324 A N 1.649 124.671 122.820 0.337 0.000 2.832 324 A HA -0.211 4.109 4.320 -0.000 0.000 0.280 324 A C 1.170 178.867 177.584 0.189 0.000 1.464 324 A CA 0.663 52.834 52.037 0.223 0.000 0.804 324 A CB -2.258 16.884 19.000 0.236 0.000 1.020 324 A HN 0.670 nan 8.150 nan 0.000 0.563 325 L N -0.967 120.340 121.223 0.139 0.000 2.610 325 L HA 0.018 4.358 4.340 -0.000 0.000 0.232 325 L C 1.344 178.225 176.870 0.018 0.000 1.149 325 L CA 0.988 55.869 54.840 0.067 0.000 0.872 325 L CB -0.118 41.952 42.059 0.018 0.000 0.992 325 L HN 0.532 nan 8.230 nan 0.000 0.447 326 K N 0.995 121.408 120.400 0.021 0.000 2.401 326 K HA 0.166 4.485 4.320 -0.000 0.000 0.278 326 K C 0.666 177.249 176.600 -0.029 0.000 1.018 326 K CA -0.051 56.225 56.287 -0.018 0.000 0.981 326 K CB 0.774 33.261 32.500 -0.021 0.000 0.933 326 K HN 0.061 nan 8.250 nan 0.000 0.477 327 G N 1.943 110.698 108.800 -0.074 0.000 2.653 327 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.265 327 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.265 327 G C -0.583 174.320 174.900 0.005 0.000 1.237 327 G CA -0.415 44.656 45.100 -0.050 0.000 0.946 327 G HN 0.785 nan 8.290 nan 0.000 0.522 328 H N -0.424 118.608 119.070 -0.064 0.000 2.615 328 H HA 0.146 4.702 4.556 -0.000 0.000 0.363 328 H C 1.676 176.955 175.328 -0.082 0.000 1.148 328 H CA -0.236 55.769 56.048 -0.072 0.000 1.401 328 H CB 0.940 30.636 29.762 -0.109 0.000 1.461 328 H HN 0.582 nan 8.280 nan 0.000 0.588 329 R N 2.182 122.346 120.500 -0.560 0.000 2.094 329 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 329 R C 2.057 178.296 176.300 -0.102 0.000 1.137 329 R CA 2.006 57.917 56.100 -0.315 0.000 0.943 329 R CB -0.239 29.820 30.300 -0.402 0.000 0.850 329 R HN 0.497 nan 8.270 nan 0.000 0.433 330 V N -0.196 119.747 119.914 0.048 0.000 2.469 330 V HA -0.193 3.927 4.120 -0.000 0.000 0.251 330 V C 2.116 178.229 176.094 0.032 0.000 1.064 330 V CA 1.539 63.881 62.300 0.070 0.000 1.066 330 V CB -0.133 31.730 31.823 0.067 0.000 0.667 330 V HN 0.210 nan 8.190 nan 0.000 0.461 331 V N -1.278 118.659 119.914 0.039 0.000 3.085 331 V HA 0.496 4.616 4.120 -0.000 0.000 0.245 331 V C 1.262 177.347 176.094 -0.015 0.000 1.114 331 V CA 1.017 63.320 62.300 0.006 0.000 1.108 331 V CB -0.085 31.740 31.823 0.003 0.000 0.798 331 V HN 0.764 nan 8.190 nan 0.000 0.471 332 G N -0.451 108.335 108.800 -0.024 0.000 2.681 332 G HA2 0.321 4.281 3.960 -0.000 0.000 0.220 332 G HA3 0.321 4.281 3.960 -0.000 0.000 0.220 332 G C 0.537 175.390 174.900 -0.078 0.000 1.353 332 G CA -0.449 44.620 45.100 -0.051 0.000 0.872 332 G HN 1.704 nan 8.290 nan 0.000 0.557 333 G N -1.776 106.961 108.800 -0.106 0.000 2.525 333 G HA2 0.232 4.191 3.960 -0.000 0.000 0.248 333 G HA3 0.232 4.191 3.960 -0.000 0.000 0.248 333 G C 0.112 174.862 174.900 -0.250 0.000 1.238 333 G CA 1.002 45.994 45.100 -0.179 0.000 0.926 333 G HN 1.781 nan 8.290 nan 0.000 0.574 334 M N -0.098 119.231 119.600 -0.452 0.000 2.761 334 M HA 0.783 5.263 4.480 -0.000 0.000 0.305 334 M C 0.277 176.273 176.300 -0.506 0.000 1.235 334 M CA -0.730 54.211 55.300 -0.598 0.000 0.850 334 M CB 2.088 33.934 32.600 -1.255 0.000 1.744 334 M HN 0.938 nan 8.290 nan 0.000 0.480 335 R N 0.477 120.792 120.500 -0.307 0.000 2.603 335 R HA 0.645 4.984 4.340 -0.000 0.000 0.280 335 R C -2.029 174.292 176.300 0.035 0.000 1.185 335 R CA -0.217 55.835 56.100 -0.081 0.000 1.039 335 R CB 1.372 31.670 30.300 -0.003 0.000 1.247 335 R HN 0.893 nan 8.270 nan 0.000 0.413 336 A N 2.811 125.697 122.820 0.110 0.000 2.271 336 A HA 0.556 4.876 4.320 -0.000 0.000 0.317 336 A C -0.704 176.940 177.584 0.100 0.000 1.245 336 A CA -0.494 51.616 52.037 0.121 0.000 0.857 336 A CB 1.448 20.462 19.000 0.023 0.000 1.175 336 A HN 0.589 nan 8.150 nan 0.000 0.512 337 S N 2.168 117.940 115.700 0.120 0.000 2.422 337 S HA 0.479 4.948 4.470 -0.000 0.000 0.308 337 S C 0.120 174.595 174.600 -0.208 0.000 1.097 337 S CA -0.378 57.711 58.200 -0.185 0.000 1.099 337 S CB 0.283 63.349 63.200 -0.222 0.000 0.976 337 S HN 0.702 nan 8.310 nan 0.000 0.471 338 I N 0.668 121.058 120.570 -0.300 0.000 2.779 338 I HA 0.462 4.632 4.170 -0.000 0.000 0.294 338 I C -0.866 175.157 176.117 -0.155 0.000 1.241 338 I CA -0.845 60.365 61.300 -0.151 0.000 1.069 338 I CB -0.316 37.670 38.000 -0.023 0.000 1.772 338 I HN 0.334 nan 8.210 nan 0.000 0.582 339 Y N 1.562 121.891 120.300 0.049 0.000 2.158 339 Y HA 0.149 4.699 4.550 -0.000 0.000 0.365 339 Y C 1.805 177.747 175.900 0.071 0.000 1.301 339 Y CA 0.012 58.146 58.100 0.057 0.000 1.735 339 Y CB 0.015 38.500 38.460 0.043 0.000 1.509 339 Y HN 0.338 nan 8.280 nan 0.000 0.657 340 N N 0.261 119.147 118.700 0.309 0.000 2.094 340 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 340 N C 1.751 177.443 175.510 0.304 0.000 1.023 340 N CA 1.647 54.870 53.050 0.289 0.000 0.857 340 N CB -0.757 37.933 38.487 0.339 0.000 1.013 340 N HN 0.712 nan 8.380 nan 0.000 0.426 341 A N 0.250 123.174 122.820 0.173 0.000 2.019 341 A HA -0.034 4.285 4.320 -0.000 0.000 0.219 341 A C 1.198 178.804 177.584 0.036 0.000 1.164 341 A CA 0.468 52.505 52.037 0.001 0.000 0.644 341 A CB -0.365 18.561 19.000 -0.123 0.000 0.805 341 A HN 0.263 nan 8.150 nan 0.000 0.449 342 M N 2.181 121.812 119.600 0.051 0.000 2.220 342 M HA 0.249 4.729 4.480 -0.000 0.000 0.343 342 M C -2.330 173.975 176.300 0.008 0.000 1.470 342 M CA -3.001 52.283 55.300 -0.027 0.000 1.161 342 M CB 0.416 32.956 32.600 -0.101 0.000 1.737 342 M HN 0.045 nan 8.290 nan 0.000 0.464 343 P HA 0.004 nan 4.420 nan 0.000 0.274 343 P C 0.465 177.732 177.300 -0.055 0.000 1.246 343 P CA -0.381 62.737 63.100 0.030 0.000 0.795 343 P CB 0.774 32.526 31.700 0.087 0.000 1.006 344 L N 1.010 122.223 121.223 -0.018 0.000 2.131 344 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 344 L C 2.460 179.279 176.870 -0.085 0.000 1.092 344 L CA 1.791 56.608 54.840 -0.039 0.000 0.759 344 L CB -1.098 40.958 42.059 -0.005 0.000 0.903 344 L HN 0.483 nan 8.230 nan 0.000 0.435 345 E N -0.929 119.226 120.200 -0.075 0.000 2.153 345 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 345 E C 2.017 178.412 176.600 -0.343 0.000 0.988 345 E CA 1.038 57.391 56.400 -0.079 0.000 0.811 345 E CB -0.279 29.455 29.700 0.057 0.000 0.746 345 E HN 0.612 nan 8.360 nan 0.000 0.466 346 G N 0.353 108.721 108.800 -0.720 0.000 2.403 346 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 346 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 346 G C 1.620 176.150 174.900 -0.618 0.000 1.154 346 G CA 0.608 44.687 45.100 -1.701 0.000 0.784 346 G HN 0.206 nan 8.290 nan 0.000 0.538 347 V N 0.662 120.416 119.914 -0.266 0.000 2.379 347 V HA -0.088 4.032 4.120 -0.000 0.000 0.245 347 V C 2.653 178.703 176.094 -0.074 0.000 1.044 347 V CA 2.062 64.325 62.300 -0.060 0.000 1.036 347 V CB -0.245 31.552 31.823 -0.044 0.000 0.664 347 V HN 0.389 nan 8.190 nan 0.000 0.453 348 K N 0.383 120.728 120.400 -0.091 0.000 2.097 348 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 348 K C 2.177 178.770 176.600 -0.011 0.000 1.049 348 K CA 1.474 57.737 56.287 -0.041 0.000 0.933 348 K CB -0.286 32.201 32.500 -0.023 0.000 0.717 348 K HN 0.422 nan 8.250 nan 0.000 0.442 349 A N 1.292 124.089 122.820 -0.038 0.000 1.978 349 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 349 A C 2.006 179.650 177.584 0.099 0.000 1.170 349 A CA 1.322 53.396 52.037 0.061 0.000 0.636 349 A CB -0.484 18.578 19.000 0.103 0.000 0.810 349 A HN 0.396 nan 8.150 nan 0.000 0.448 350 L N 0.284 121.529 121.223 0.036 0.000 2.044 350 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 350 L C 2.759 179.652 176.870 0.038 0.000 1.075 350 L CA 2.956 57.790 54.840 -0.010 0.000 0.747 350 L CB -1.054 40.876 42.059 -0.215 0.000 0.903 350 L HN 0.536 nan 8.230 nan 0.000 0.435 351 T N -3.909 110.634 114.554 -0.018 0.000 2.788 351 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 351 T C 1.647 176.376 174.700 0.049 0.000 1.044 351 T CA 1.342 63.426 62.100 -0.027 0.000 1.139 351 T CB -0.696 68.143 68.868 -0.048 0.000 0.867 351 T HN 0.291 nan 8.240 nan 0.000 0.454 352 D N 0.591 121.039 120.400 0.081 0.000 2.117 352 D HA 0.003 4.643 4.640 -0.000 0.000 0.197 352 D C 1.520 177.912 176.300 0.153 0.000 0.987 352 D CA 0.719 54.781 54.000 0.104 0.000 0.829 352 D CB -0.555 40.310 40.800 0.108 0.000 0.961 352 D HN 0.465 nan 8.370 nan 0.000 0.460 353 F N 0.737 120.727 119.950 0.068 0.000 2.102 353 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 353 F C 2.271 178.195 175.800 0.205 0.000 1.105 353 F CA 1.237 59.304 58.000 0.111 0.000 1.239 353 F CB -0.256 38.777 39.000 0.055 0.000 0.991 353 F HN -0.152 nan 8.300 nan 0.000 0.474 354 M N -0.384 119.309 119.600 0.155 0.000 2.149 354 M HA -0.218 4.262 4.480 -0.000 0.000 0.261 354 M C 1.973 178.449 176.300 0.292 0.000 1.064 354 M CA 1.552 56.961 55.300 0.182 0.000 1.102 354 M CB -0.480 32.069 32.600 -0.086 0.000 1.369 354 M HN 0.106 nan 8.290 nan 0.000 0.408 355 V N -0.143 119.868 119.914 0.161 0.000 2.270 355 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 355 V C 2.227 178.369 176.094 0.080 0.000 1.043 355 V CA 2.151 64.538 62.300 0.146 0.000 1.014 355 V CB -0.740 31.133 31.823 0.084 0.000 0.645 355 V HN 0.417 nan 8.190 nan 0.000 0.447 356 E N 0.483 120.692 120.200 0.014 0.000 2.049 356 E HA -0.295 4.055 4.350 -0.000 0.000 0.198 356 E C 1.955 178.497 176.600 -0.098 0.000 1.007 356 E CA 2.048 58.418 56.400 -0.049 0.000 0.809 356 E CB -0.604 29.069 29.700 -0.045 0.000 0.749 356 E HN 0.474 nan 8.360 nan 0.000 0.450 357 F N 1.376 121.140 119.950 -0.310 0.000 2.120 357 F HA -0.222 4.305 4.527 -0.000 0.000 0.300 357 F C 2.305 178.032 175.800 -0.123 0.000 1.095 357 F CA 2.341 60.205 58.000 -0.227 0.000 1.249 357 F CB -0.259 38.633 39.000 -0.180 0.000 0.995 357 F HN 0.211 nan 8.300 nan 0.000 0.480 358 E N 0.119 120.441 120.200 0.204 0.000 2.047 358 E HA -0.260 4.090 4.350 -0.000 0.000 0.191 358 E C 2.415 178.881 176.600 -0.224 0.000 0.987 358 E CA 0.789 57.160 56.400 -0.049 0.000 0.799 358 E CB -0.392 29.357 29.700 0.081 0.000 0.752 358 E HN 0.228 nan 8.360 nan 0.000 0.449 359 R N 0.652 121.065 120.500 -0.145 0.000 2.355 359 R HA -0.107 4.233 4.340 -0.000 0.000 0.219 359 R C 1.177 177.328 176.300 -0.249 0.000 1.107 359 R CA 1.017 57.021 56.100 -0.160 0.000 1.021 359 R CB 0.001 30.242 30.300 -0.098 0.000 0.852 359 R HN 0.177 nan 8.270 nan 0.000 0.475 360 R N -2.158 118.095 120.500 -0.411 0.000 2.469 360 R HA 0.137 4.477 4.340 -0.000 0.000 0.250 360 R C 0.550 176.399 176.300 -0.751 0.000 0.909 360 R CA -0.033 55.717 56.100 -0.583 0.000 1.050 360 R CB 0.556 30.417 30.300 -0.731 0.000 1.256 360 R HN 0.261 nan 8.270 nan 0.000 0.550 361 H N -1.560 117.245 119.070 -0.442 0.000 3.583 361 H HA 0.231 4.787 4.556 -0.000 0.000 0.251 361 H C 0.949 175.984 175.328 -0.488 0.000 1.060 361 H CA 0.273 56.044 56.048 -0.462 0.000 1.159 361 H CB 0.462 29.833 29.762 -0.652 0.000 1.496 361 H HN 0.116 nan 8.280 nan 0.000 0.540 362 G N 0.000 108.468 108.800 -0.554 0.000 5.446 362 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 362 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 362 G CA 0.000 44.688 45.100 -0.687 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925